ID: ALA3348542

Max Phase: Preclinical

Molecular Formula: C31H55N5O6

Molecular Weight: 593.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C

Standard InChI:  InChI=1S/C31H55N5O6/c1-19(2)13-24(36-30(41)42-31(5,6)7)28(39)35-25(16-22-17-32-18-33-22)29(40)34-23(15-21-11-9-8-10-12-21)27(38)26(37)14-20(3)4/h17-21,23-27,37-38H,8-16H2,1-7H3,(H,32,33)(H,34,40)(H,35,39)(H,36,41)/t23-,24-,25-,26-,27+/m0/s1

Standard InChI Key:  IGJMWGUHBVBEBD-JSLVBRCRSA-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: 593.81

Molecular Weight (Monoisotopic): 593.4152

AlogP: 3.60

#Rotatable Bonds: 15

Polar Surface Area: 165.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.36

CX Basic pKa: 6.53

CX LogP: 3.51

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: 0.25

References

1. Luly JR, BaMaung N, Soderquist J, Fung AK, Stein H, Kleinert HD, Marcotte PA, Egan DA, Bopp B, Merits I..  (1988)  Renin inhibitors. Dipeptide analogues of angiotensinogen utilizing a dihydroxyethylene transition-state mimic at the scissile bond to impart greater inhibitory potency.,  31  (12): [PMID:3143009] [10.1021/jm00120a005]

Source

Source(1):

• Scientific Literature