ID: ALA2448083

Max Phase: Preclinical

Molecular Formula: C36H44Cl2N4O8S

Molecular Weight: 727.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl

Standard InChI:  InChI=1S/C36H43ClN4O8S.ClH/c1-2-49-36(46)31(18-15-24-10-4-3-5-11-24)40-30(35(45)41(23-33(42)43)28-20-25-12-6-7-13-26(25)21-28)14-8-9-19-39-34(44)27-16-17-29(37)32(22-27)50(38,47)48;/h3-7,10-13,16-17,22,28,30-31,40H,2,8-9,14-15,18-21,23H2,1H3,(H,39,44)(H,42,43)(H2,38,47,48);1H/t30-,31-;/m0./s1

Standard InChI Key:  ATIBNGRTVCHCKC-PNXDLZEOSA-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: 727.28

Molecular Weight (Monoisotopic): 726.2490

AlogP: 3.49

#Rotatable Bonds: 18

Polar Surface Area: 185.20

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.88

CX Basic pKa: 5.40

CX LogP: 2.61

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.80

References

1. Barton JN, Piwinski JJ, Skiles JW, Regan JR, Menard PR, Desai R, Golec FS, Reilly LW, Goetzen T, Ueng SN..  (1990)  Angiotensin-converting enzyme inhibitors. 9. Novel [[N-(1-carboxy-3-phenylpropyl)amino]acyl]glycine derivatives with diuretic activity.,  33  (6): [PMID:2342054] [10.1021/jm00168a012]

Source

Source(1):

• Scientific Literature