ID: ALA1819544

Max Phase: Preclinical

Molecular Formula: C38H61N15O11S2

Molecular Weight: 968.13

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)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/C38H61N15O11S2/c1-3-18(2)30-37(63)48-21(6-7-27(41)54)33(59)50-24(12-28(42)55)34(60)51-25(16-66-65-15-20(40)31(57)49-23(35(61)52-30)11-19-13-44-17-46-19)38(64)53-10-4-5-26(53)36(62)47-22(8-9-39)32(58)45-14-29(43)56/h13,17-18,20-26,30H,3-12,14-16,39-40H2,1-2H3,(H2,41,54)(H2,42,55)(H2,43,56)(H,44,46)(H,45,58)(H,47,62)(H,48,63)(H,49,57)(H,50,59)(H,51,60)(H,52,61)/t18-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1

Standard InChI Key:  IHJXSTUXSZOYMZ-URPKOMAESA-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): 967.4116

AlogP: -6.29

#Rotatable Bonds: 17

Polar Surface Area: 434.00

Molecular Species: BASE

HBA: 16

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 18

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.60

CX Basic pKa: 9.54

CX LogP: -9.33

CX LogD: -11.94

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: 0.37

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