ID: ALA4163400

Max Phase: Preclinical

Molecular Formula: C34H57N9O8

Molecular Weight: 719.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C34H57N9O8/c1-20(2)27(31(48)39-23(19-44)33(50)41-16-6-11-24(41)28(36)45)40-29(46)21(9-3-4-14-35)38-30(47)25-12-7-17-42(25)34(51)26-13-8-18-43(26)32(49)22-10-5-15-37-22/h20-27,37,44H,3-19,35H2,1-2H3,(H2,36,45)(H,38,47)(H,39,48)(H,40,46)/t21-,22-,23-,24-,25-,26-,27-/m0/s1

Standard InChI Key:  VTOGAHCWFMTSAU-DUJSLOSMSA-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: 719.88

Molecular Weight (Monoisotopic): 719.4330

AlogP: -2.57

#Rotatable Bonds: 16

Polar Surface Area: 249.60

Molecular Species: BASE

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.74

CX Basic pKa: 10.19

CX LogP: -3.74

CX LogD: -8.29

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: -0.04

References

1. Arcanjo DDR, Vasconcelos AG, Nascimento LA, Mafud AC, Plácido A, Alves MMM, Delerue-Matos C, Bemquerer MP, Vale N, Gomes P, Oliveira EB, Lima FCA, Mascarenhas YP, Carvalho FAA, Simonsen U, Ramos RM, Leite JRSA..  (2017)  Structure-function studies of BPP-BrachyNH2 and synthetic analogues thereof with Angiotensin I-Converting Enzyme.,  139  [PMID:28810191] [10.1016/j.ejmech.2017.08.019]

Source

Source(1):

• Scientific Literature