ID: ALA128175

Max Phase: Preclinical

Molecular Formula: C35H58N8O9

Molecular Weight: 734.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC[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/C35H58N8O9/c1-19(2)12-25(31(37)48)42-33(50)26(13-20(3)4)41-28(45)17-39-35(52)30(21(5)6)38-16-23(14-22-10-8-7-9-11-22)40-34(51)27(18-44)43-32(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,40,51)(H,41,45)(H,42,50)(H,43,49)(H,46,47)/t23-,24-,25-,26-,27-,30-/m0/s1

Standard InChI Key:  LKKVBBKSWJHIPS-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: ACID

HBA: 10

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa: 8.47

CX LogP: -3.87

CX LogD: -4.16

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: 0.02

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