ID: ALA2448092

Max Phase: Preclinical

Molecular Formula: C37H46Cl2N4O8S

Molecular Weight: 741.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C37H45ClN4O8S.ClH/c1-3-50-37(47)31(19-16-25-11-5-4-6-12-25)41-24(2)35(44)42(29-21-26-13-7-8-14-27(26)22-29)32(36(45)46)15-9-10-20-40-34(43)28-17-18-30(38)33(23-28)51(39,48)49;/h4-8,11-14,17-18,23-24,29,31-32,41H,3,9-10,15-16,19-22H2,1-2H3,(H,40,43)(H,45,46)(H2,39,48,49);1H/t24-,31?,32+;/m0./s1

Standard InChI Key:  VEDQACKKKMQOIH-ZNYAUUSSSA-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: 741.31

Molecular Weight (Monoisotopic): 740.2647

AlogP: 3.88

#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: 3.62

CX Basic pKa: 5.19

CX LogP: 3.37

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.75

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