ID: ALA4171298

Max Phase: Preclinical

Molecular Formula: C40H60N10O8

Molecular Weight: 808.98

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(N)=O

Standard InChI:  InChI=1S/C40H60N10O8/c1-23(2)33(37(55)46-29(22-51)34(43)52)47-35(53)28(12-5-6-16-41)45-36(54)30-13-7-17-48(30)39(57)32-15-9-19-50(32)40(58)31-14-8-18-49(31)38(56)26(42)20-24-21-44-27-11-4-3-10-25(24)27/h3-4,10-11,21,23,26,28-33,44,51H,5-9,12-20,22,41-42H2,1-2H3,(H2,43,52)(H,45,54)(H,46,55)(H,47,53)/t26-,28-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  WGTOOEXDVIYZPQ-VJBGVNKVSA-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: 808.98

Molecular Weight (Monoisotopic): 808.4596

AlogP: -1.27

#Rotatable Bonds: 18

Polar Surface Area: 279.38

Molecular Species: BASE

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.75

CX Basic pKa: 15.76

CX LogP: -2.45

CX LogD: -5.37

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -0.06

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