ID: ALA2448087

Max Phase: Preclinical

Molecular Formula: C25H33Cl2N5O9S2

Molecular Weight: 646.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)O.Cl

Standard InChI:  InChI=1S/C25H32ClN5O9S2.ClH/c1-15(28-18(25(35)36)10-9-16-6-3-2-4-7-16)24(34)31(14-23(32)33)11-5-8-22-29-19-12-17(26)20(41(27,37)38)13-21(19)42(39,40)30-22;/h2-4,6-7,12-13,15,18,22,28-30H,5,8-11,14H2,1H3,(H,32,33)(H,35,36)(H2,27,37,38);1H/t15-,18-,22?;/m0./s1

Standard InChI Key:  YJWBZRZGVGLYKJ-JNDAYTCCSA-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: 646.14

Molecular Weight (Monoisotopic): 645.1330

AlogP: 0.77

#Rotatable Bonds: 14

Polar Surface Area: 225.30

Molecular Species: ZWITTERION

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.77

CX Basic pKa: 8.86

CX LogP: -1.79

CX LogD: -4.97

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -0.71

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