ID: ALA1819554

Max Phase: Preclinical

Molecular Formula: C40H67N13O11S2

Molecular Weight: 970.19

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCC2)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/C40H67N13O11S2/c1-3-20(2)32-39(63)48-23(10-11-29(43)54)35(59)50-26(16-30(44)55)36(60)51-27(19-66-65-18-22(42)33(57)49-25(37(61)52-32)15-21-7-4-5-8-21)40(64)53-14-6-9-28(53)38(62)47-24(12-13-41)34(58)46-17-31(45)56/h20-28,32H,3-19,41-42H2,1-2H3,(H2,43,54)(H2,44,55)(H2,45,56)(H,46,58)(H,47,62)(H,48,63)(H,49,57)(H,50,59)(H,51,60)(H,52,61)/t20-,22-,23-,24-,25-,26-,27-,28-,32-/m0/s1

Standard InChI Key:  XJHIJHSBRVYSIE-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: 970.19

Molecular Weight (Monoisotopic): 969.4524

AlogP: -4.67

#Rotatable Bonds: 17

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: -6.88

CX LogD: -9.42

Aromatic Rings: 0

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: 0.35

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