ID: ALA1819552

Max Phase: Preclinical

Molecular Formula: C39H67N13O11S2

Molecular Weight: 958.18

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)(C)C)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/C39H67N13O11S2/c1-6-19(2)30-37(62)47-21(9-10-27(42)53)33(58)48-23(14-28(43)54)34(59)50-25(18-65-64-17-20(41)31(56)49-24(35(60)51-30)15-39(3,4)5)38(63)52-13-7-8-26(52)36(61)46-22(11-12-40)32(57)45-16-29(44)55/h19-26,30H,6-18,40-41H2,1-5H3,(H2,42,53)(H2,43,54)(H2,44,55)(H,45,57)(H,46,61)(H,47,62)(H,48,58)(H,49,56)(H,50,59)(H,51,60)/t19-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1

Standard InChI Key:  BJOIQOYXLZOPSG-IHEWHSJKSA-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: 958.18

Molecular Weight (Monoisotopic): 957.4524

AlogP: -4.82

#Rotatable Bonds: 16

Polar Surface Area: 405.32

Molecular Species: BASE

HBA: 15

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.37

CX Basic pKa: 9.54

CX LogP: -7.01

CX LogD: -9.55

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.06

Np Likeness Score: 0.30

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