Details of the Drug

General Information of Drug (ID: DM0N9WA)

Drug Name

Calcitonin Human

Indication

Disease Entry	ICD 11	Status	REF
Paget's disease	FB85	Approved	[1]
Pain	MG30-MG3Z	Phase 3	[2]
Postmenopausal osteoporosis	FB83.11	Phase 3	[2]
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Therapeutic Class

Anticancer Agents

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

3417.9

Logarithm of the Partition Coefficient (xlogp)

-10.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Clearance: The drug present in the plasma can be removed from the body at the rate of 10 mL/min/kg [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 0.82 hours [3]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.23 L/kg [3]

Chemical Identifiers

Formula: C151H226N40O45S3
IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,22R)-22-amino-16-(2-amino-2-oxoethyl)-7-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]8CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N8)[C@@H](C)O)CO)CC(C)C)CC(=O)N)N
InChI: InChI=1S/C151H226N40O45S3/c1-17-75(8)118(144(229)163-67-114(205)183-117(74(6)7)143(228)162-64-112(203)165-77(10)150(235)190-50-29-38-106(190)124(158)209)185-125(210)76(9)166-145(230)120(79(12)194)186-131(216)92(45-47-109(155)200)170-142(227)107-39-30-51-191(107)151(236)103(58-85-35-25-20-26-36-85)180-148(233)122(81(14)196)188-139(224)99(59-87-63-159-71-164-87)176-133(218)96(55-83-31-21-18-22-32-83)174-128(213)90(37-27-28-49-152)168-136(221)101(61-111(157)202)177-134(219)97(56-84-33-23-19-24-34-84)175-137(222)102(62-116(207)208)178-129(214)91(44-46-108(154)199)171-147(232)121(80(13)195)187-138(223)98(57-86-40-42-88(198)43-41-86)179-146(231)119(78(11)193)184-115(206)66-161-127(212)94(53-72(2)3)172-130(215)93(48-52-237-16)169-141(226)105-70-239-238-69-89(153)126(211)160-65-113(204)167-100(60-110(156)201)135(220)173-95(54-73(4)5)132(217)181-104(68-192)140(225)189-123(82(15)197)149(234)182-105/h18-26,31-36,40-43,63,71-82,89-107,117-123,192-198H,17,27-30,37-39,44-62,64-70,152-153H2,1-16H3,(H2,154,199)(H2,155,200)(H2,156,201)(H2,157,202)(H2,158,209)(H,159,164)(H,160,211)(H,161,212)(H,162,228)(H,163,229)(H,165,203)(H,166,230)(H,167,204)(H,168,221)(H,169,226)(H,170,227)(H,171,232)(H,172,215)(H,173,220)(H,174,213)(H,175,222)(H,176,218)(H,177,219)(H,178,214)(H,179,231)(H,180,233)(H,181,217)(H,182,234)(H,183,205)(H,184,206)(H,185,210)(H,186,216)(H,187,223)(H,188,224)(H,189,225)(H,207,208)/t75-,76-,77-,78+,79+,80+,81+,82+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-,122-,123-/m0/s1
InChIKey: LDVRMNJZLWXJPL-JKQNMTHDSA-N

Cross-matching ID

PubChem CID: 45055432
ChEBI ID: CHEBI:135973
TTD ID: D02QCM

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Calcitonin receptor (CALCR)	TTLWS2O	CALCR_HUMAN	Modulator	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Paget's disease

ICD Disease Classification

FB85

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Calcitonin receptor (CALCR)	DTT	CALCR	7.52E-03	0.17	2.26

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	A phase 3 trial of the efficacy and safety of oral recombinant calcitonin: the Oral Calcitonin in Postmenopausal Osteoporosis (ORACAL) trial. J Bone Miner Res. 2012 Aug;27(8):1821-9.
3	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.