ID: ALA3349972

Max Phase: Preclinical

Molecular Formula: C22H30N2O5

Molecular Weight: 402.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21

Standard InChI:  InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16-,17-,18-,19-/m0/s1

Standard InChI Key:  AHYHTSYNOHNUSH-GBBGEASQSA-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: 402.49

Molecular Weight (Monoisotopic): 402.2155

AlogP: 2.29

#Rotatable Bonds: 8

Polar Surface Area: 106.94

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.13

CX Basic pKa: 8.04

CX LogP: 0.19

CX LogD: -2.74

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: 0.26

References

1. Blankley CJ, Kaltenbronn JS, DeJohn DE, Werner A, Bennett LR, Bobowski G, Krolls U, Johnson DR, Pearlman WM, Hoefle ML..  (1987)  Synthesis and structure-activity relationships of potent new angiotensin converting enzyme inhibitors containing saturated bicyclic amino acids.,  30  (6): [PMID:3035180] [10.1021/jm00389a006]

Source

Source(1):

• Scientific Literature