ID: ALA1819547

Max Phase: Preclinical

Molecular Formula: C38H60N14O11S3

Molecular Weight: 985.19

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cscn2)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/C38H60N14O11S3/c1-3-18(2)30-37(62)47-21(6-7-27(41)53)33(58)49-24(12-28(42)54)34(59)50-25(16-66-65-15-20(40)31(56)48-23(35(60)51-30)11-19-14-64-17-45-19)38(63)52-10-4-5-26(52)36(61)46-22(8-9-39)32(57)44-13-29(43)55/h14,17-18,20-26,30H,3-13,15-16,39-40H2,1-2H3,(H2,41,53)(H2,42,54)(H2,43,55)(H,44,57)(H,46,61)(H,47,62)(H,48,56)(H,49,58)(H,50,59)(H,51,60)/t18-,20-,21-,22-,23-,24-,25-,26-,30-/m0/s1

Standard InChI Key:  ZMRHDKBLKCEWID-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: 985.19

Molecular Weight (Monoisotopic): 984.3728

AlogP: -5.56

#Rotatable Bonds: 17

Polar Surface Area: 418.21

Molecular Species: BASE

HBA: 17

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.21

CX Basic pKa: 9.53

CX LogP: -8.22

CX LogD: -10.76

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: 0.17

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