ID: ALA2448082

Max Phase: Preclinical

Molecular Formula: C34H40Cl2N4O8S

Molecular Weight: 699.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NS(=O)(=O)c1cc(C(=O)NCCCC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N(CC(=O)O)C2Cc3ccccc3C2)ccc1Cl

Standard InChI:  InChI=1S/C34H39ClN4O8S.ClH/c35-27-15-14-25(20-30(27)48(36,46)47)32(42)37-17-7-6-12-28(38-29(34(44)45)16-13-22-8-2-1-3-9-22)33(43)39(21-31(40)41)26-18-23-10-4-5-11-24(23)19-26;/h1-5,8-11,14-15,20,26,28-29,38H,6-7,12-13,16-19,21H2,(H,37,42)(H,40,41)(H,44,45)(H2,36,46,47);1H/t28-,29-;/m0./s1

Standard InChI Key:  BXEUTDLUDQQXLK-OCPPCWRMSA-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: 699.23

Molecular Weight (Monoisotopic): 698.2177

AlogP: 3.01

#Rotatable Bonds: 17

Polar Surface Area: 196.20

Molecular Species: ZWITTERION

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.77

CX Basic pKa: 9.58

CX LogP: 1.25

CX LogD: -1.67

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.74

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