ID: ALA341015

Max Phase: Preclinical

Molecular Formula: C35H58N8O9

Molecular Weight: 734.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H](CN[C@@H](CC(C)C)C(N)=O)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

Standard InChI:  InChI=1S/C35H58N8O9/c1-19(2)12-23(16-38-25(31(37)48)13-20(3)4)40-28(45)17-39-35(52)30(21(5)6)43-33(50)26(14-22-10-8-7-9-11-22)41-34(51)27(18-44)42-32(49)24(36)15-29(46)47/h7-11,19-21,23-27,30,38,44H,12-18,36H2,1-6H3,(H2,37,48)(H,39,52)(H,40,45)(H,41,51)(H,42,49)(H,43,50)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1

Standard InChI Key:  PWZNYVOVYOCFLQ-CJQGIMJOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 734.90

Molecular Weight (Monoisotopic): 734.4327

AlogP: -1.73

#Rotatable Bonds: 24

Polar Surface Area: 284.17

Molecular Species: ZWITTERION

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: 8.73

CX LogP: -3.98

CX LogD: -4.36

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: -0.04

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