ID: ALA1819560

Max Phase: Preclinical

Molecular Formula: C43H67N13O12S2

Molecular Weight: 1022.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)NOC)NC1=O

Standard InChI:  InChI=1S/C43H67N13O12S2/c1-4-23(2)35-42(66)50-27(14-15-34(59)55-68-3)38(62)52-29(19-32(46)57)39(63)53-30(22-70-69-21-25(45)36(60)51-28(40(64)54-35)18-24-10-6-5-7-11-24)43(67)56-17-9-13-31(56)41(65)49-26(12-8-16-44)37(61)48-20-33(47)58/h5-7,10-11,23,25-31,35H,4,8-9,12-22,44-45H2,1-3H3,(H2,46,57)(H2,47,58)(H,48,61)(H,49,65)(H,50,66)(H,51,60)(H,52,62)(H,53,63)(H,54,64)(H,55,59)/t23-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1

Standard InChI Key:  FSSHPKLZBINARL-GHDRINTISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1022.22

Molecular Weight (Monoisotopic): 1021.4474

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Wisniewski K, Galyean R, Tariga H, Alagarsamy S, Croston G, Heitzmann J, Kohan A, Wisniewska H, Laporte R, Rivière PJ, Schteingart CD..  (2011)  New, potent, selective, and short-acting peptidic V1a receptor agonists.,  54  (13): [PMID:21688787] [10.1021/jm200278m]

Source

Source(1):

• Scientific Literature