ID: ALA4167962

Max Phase: Preclinical

Molecular Formula: C45H67N11O9

Molecular Weight: 906.10

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]1CCCN1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C45H67N11O9/c1-26(2)37(41(61)51-32(25-57)43(63)53-19-7-14-33(53)38(48)58)52-39(59)31(13-5-6-18-46)50-40(60)34-15-8-20-54(34)44(64)36-17-10-22-56(36)45(65)35-16-9-21-55(35)42(62)29(47)23-27-24-49-30-12-4-3-11-28(27)30/h3-4,11-12,24,26,29,31-37,49,57H,5-10,13-23,25,46-47H2,1-2H3,(H2,48,58)(H,50,60)(H,51,61)(H,52,59)/t29-,31-,32-,33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  QPHIZJLOEQMIMA-RHSGIQQLSA-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: 906.10

Molecular Weight (Monoisotopic): 905.5123

AlogP: -1.28

#Rotatable Bonds: 19

Polar Surface Area: 299.69

Molecular Species: BASE

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.73

CX Basic pKa: 10.19

CX LogP: -2.72

CX LogD: -5.63

Aromatic Rings: 2

Heavy Atoms: 65

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