Details of the Drug

General Information of Drug (ID: DMDLTCU)

Drug Name

Lotilibcin

Synonyms

Lotilibcin; JA-002; JA-003; WAP-8294A2; Acne therapy (dermatological formulation), Janus; Lotilibcin (injectable), aRigen; MRSA infection therapy (gel), Janus; S aureus infection therapy (gel), Janus; Lotilibcin (cream, acne), Janus; Lotilibcin (dermatological cream, acne), aRigen; Lotilibcin (gel, Staphycoccus infection), aRigen; Lotilibcin (gel, skin infections), Janus; WAP-8294A2 (injectable), aRigen; WAP-8294A2 (cream, acne), Janus; WAP-8294A2 (dermatological cream, acne), aRigen; WAP-8294A2 (gel, MRSA), aRigen; WAP-8294A2 (gel, skin infections), Janus

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1562.8

Logarithm of the Partition Coefficient (xlogp)

-3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C73H111N17O21
IUPAC Name: 3-[(3S,6R,9R,12R,15S,18R,21S,24R,30S,33R,36S,40R)-33-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-12-(2-amino-2-oxoethyl)-6,18-bis(3-aminopropyl)-24-benzyl-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid
Canonical SMILES: CC(C)CCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[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)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)CCCN)CC2=CNC3=CC=CC=C32)CC(=O)N)CCC(=O)O)CCCN)CC(C)C)CC4=CC=CC=C4)C)CO)[C@H](C(=O)N)O)CO
InChI: InChI=1S/C73H111N17O21/c1-38(2)17-14-20-43-32-56(94)80-53(37-92)69(106)88-59(61(98)62(77)99)71(108)87-52(36-91)63(100)79-35-57(95)89(7)54(30-41-18-10-9-11-19-41)70(107)86-49(29-39(3)4)66(103)81-46(23-15-27-74)64(101)82-47(25-26-58(96)97)65(102)85-51(33-55(76)93)68(105)84-50(31-42-34-78-45-22-13-12-21-44(42)45)67(104)83-48(24-16-28-75)72(109)90(8)60(40(5)6)73(110)111-43/h9-13,18-19,21-22,34,38-40,43,46-54,59-61,78,91-92,98H,14-17,20,23-33,35-37,74-75H2,1-8H3,(H2,76,93)(H2,77,99)(H,79,100)(H,80,94)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,85,102)(H,86,107)(H,87,108)(H,88,106)(H,96,97)/t43-,46-,47+,48-,49+,50-,51-,52+,53+,54-,59-,60+,61-/m1/s1
InChIKey: LEKBQPKGXGFBAN-MMXTXZKOSA-N

Cross-matching ID

PubChem CID: 16184172
CAS Number: 48-84-9
TTD ID: D0PK3W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Cell membrane (Bact CM)	TTXT4D5	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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 800011609)
2	Bioactive natural products from Lysobacter. Nat Prod Rep. 2012 November 8; 29(11): 1277-1287.