ID: ALA126294

Max Phase: Preclinical

Molecular Formula: C34H54N8O10S

Molecular Weight: 766.92

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C34H54N8O10S/c1-18(2)13-23(31(49)39-22(29(36)47)11-12-53-5)38-26(44)16-37-34(52)28(19(3)4)42-32(50)24(14-20-9-7-6-8-10-20)40-33(51)25(17-43)41-30(48)21(35)15-27(45)46/h6-10,18-19,21-25,28,43H,11-17,35H2,1-5H3,(H2,36,47)(H,37,52)(H,38,44)(H,39,49)(H,40,51)(H,41,48)(H,42,50)(H,45,46)/t21-,22-,23-,24-,25-,28-/m0/s1

Standard InChI Key:  YLVSTHFZZCHRCL-ORUZXOCWSA-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: 766.92

Molecular Weight (Monoisotopic): 766.3684

AlogP: -2.50

#Rotatable Bonds: 24

Polar Surface Area: 301.24

Molecular Species: ACID

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: 8.23

CX LogP: -4.68

CX LogD: -4.73

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: -0.14

References

1. Harbeson SL, Shatzer SA, Le TB, Buck SH..  (1992)  A new class of high affinity ligands for the neurokinin A NK2 receptor: psi (CH2NR) reduced peptide bond analogues of neurokinin A4-10.,  35  (21): [PMID:1331450] [10.1021/jm00099a024]

Source

Source(1):

• Scientific Literature