Details of the Drug

General Information of Drug (ID: DM5B72D)

Drug Name

AP22408

Synonyms

UNII-3U3L5QR4KV; 3U3L5QR4KV; AP-22408; {4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID; CC1; 268741-43-1; AP22408; AC1L9I7C; SCHEMBL7245569; DB01830; Phosphonic acid, (4-((2S)-2-(acetylamino)-3-(((5S)-3-(aminocarbonyl)-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-yl)amino)-3-oxopropyl)-1,2-phenylene)bis-; Phosphonic acid, P,P'-(4-((2S)-2-(acetylamino)-3-(((5S)-3-(aminocarbonyl)-2-(cyclohexylmethoxy)-6

Indication

Disease Entry	ICD 11	Status	REF
Osteoporosis	FB83.0	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

665.6

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C30H41N3O10P2
IUPAC Name: [4-[(2S)-2-acetamido-3-[[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-oxopropyl]-2-phosphonophenyl]phosphonic acid
Canonical SMILES: CC(=O)N[C@@H](CC1=CC(=C(C=C1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCC3=CC(=C(C=C23)C(=O)N)OCC4CCCCC4
InChI: InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1
InChIKey: SPSGYTWOIGAABK-DQEYMECFSA-N

Cross-matching ID

PubChem CID: 445561
CAS Number: 268741-43-1
DrugBank ID: DB01830
TTD ID: D09WPN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Osteoporosis

ICD Disease Classification

FB83.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Src (SRC)	DTT	SRC	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800010691)
2	Structure-based design of an osteoclast-selective, nonpeptide src homology 2 inhibitor with in vivo antiresorptive activity. Proc Natl Acad Sci U S A. 2000 Aug 15;97(17):9373-8.