ID: ALA2448086

Max Phase: Preclinical

Molecular Formula: C37H48Cl2N4O9S

Molecular Weight: 759.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCCCC[C@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC.Cl

Standard InChI:  InChI=1S/C37H47ClN4O9S.ClH/c1-4-50-36(46)28-22-33(52(39,48)49)29(38)23-31(28)40-21-13-12-18-32(35(44)45)42(24-27-16-10-7-11-17-27)34(43)25(3)41-30(37(47)51-5-2)20-19-26-14-8-6-9-15-26;/h6-11,14-17,22-23,25,30,32,40-41H,4-5,12-13,18-21,24H2,1-3H3,(H,44,45)(H2,39,48,49);1H/t25-,30-,32+;/m0./s1

Standard InChI Key:  TUJMQZSQFOXCEC-LQCAPSNESA-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: 759.32

Molecular Weight (Monoisotopic): 758.2752

AlogP: 4.77

#Rotatable Bonds: 21

Polar Surface Area: 194.43

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.54

CX Basic pKa: 5.20

CX LogP: 4.34

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.77

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