ID: ALA2448080

Max Phase: Preclinical

Molecular Formula: C30H40Cl2N4O8S

Molecular Weight: 651.18

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)N1CCC[C@H]1C(=O)O.Cl

Standard InChI:  InChI=1S/C30H39ClN4O8S.ClH/c1-2-43-30(40)24(16-13-20-9-4-3-5-10-20)34-23(28(37)35-18-8-12-25(35)29(38)39)11-6-7-17-33-27(36)21-14-15-22(31)26(19-21)44(32,41)42;/h3-5,9-10,14-15,19,23-25,34H,2,6-8,11-13,16-18H2,1H3,(H,33,36)(H,38,39)(H2,32,41,42);1H/t23-,24-,25-;/m0./s1

Standard InChI Key:  LKQXESLCHXZTEO-NAGNLMCHSA-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: 651.18

Molecular Weight (Monoisotopic): 650.2177

AlogP: 2.49

#Rotatable Bonds: 16

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: 3.77

CX Basic pKa: 5.40

CX LogP: 1.05

CX LogD: -0.37

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.81

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