ID: ALA1819550

Max Phase: Preclinical

Molecular Formula: C39H61N13O12S2

Molecular Weight: 968.13

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccco2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C39H61N13O12S2/c1-3-19(2)31-38(62)47-22(8-9-28(42)53)34(58)49-25(15-29(43)54)35(59)50-26(18-66-65-17-21(41)32(56)48-24(36(60)51-31)14-20-6-5-13-64-20)39(63)52-12-4-7-27(52)37(61)46-23(10-11-40)33(57)45-16-30(44)55/h5-6,13,19,21-27,31H,3-4,7-12,14-18,40-41H2,1-2H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,62)(H,48,56)(H,49,58)(H,50,59)(H,51,60)/t19-,21-,22-,23-,24-,25-,26-,27-,31-/m0/s1

Standard InChI Key:  VAVWOSPTJIOXLQ-DSMBUKBGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 968.13

Molecular Weight (Monoisotopic): 967.4004

AlogP: -5.42

#Rotatable Bonds: 17

Polar Surface Area: 418.46

Molecular Species: BASE

HBA: 16

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.22

CX Basic pKa: 9.53

CX LogP: -8.07

CX LogD: -10.61

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: 0.31

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