ID: ALA1819545

Max Phase: Preclinical

Molecular Formula: C40H62N14O11S2

Molecular Weight: 979.16

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccnc2)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/C40H62N14O11S2/c1-3-20(2)32-39(64)49-23(8-9-29(43)55)35(60)51-26(15-30(44)56)36(61)52-27(19-67-66-18-22(42)33(58)50-25(37(62)53-32)14-21-6-4-12-46-16-21)40(65)54-13-5-7-28(54)38(63)48-24(10-11-41)34(59)47-17-31(45)57/h4,6,12,16,20,22-28,32H,3,5,7-11,13-15,17-19,41-42H2,1-2H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,47,59)(H,48,63)(H,49,64)(H,50,58)(H,51,60)(H,52,61)(H,53,62)/t20-,22-,23-,24-,25-,26-,27-,28-,32-/m0/s1

Standard InChI Key:  CZIIUQZBKXKTCC-LWHYKBHJSA-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: 979.16

Molecular Weight (Monoisotopic): 978.4164

AlogP: -5.62

#Rotatable Bonds: 17

Polar Surface Area: 418.21

Molecular Species: BASE

HBA: 16

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.48

CX Basic pKa: 9.53

CX LogP: -8.12

CX LogD: -10.67

Aromatic Rings: 1

Heavy Atoms: 67

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