ID: ALA2448084

Max Phase: Preclinical

Molecular Formula: C26H36Cl2N6O9S2

Molecular Weight: 675.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)N(C)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.Cl

Standard InChI:  InChI=1S/C26H35ClN6O9S2.ClH/c1-4-42-26(37)19(11-10-17-8-6-5-7-9-17)29-16(2)25(36)33(15-24(34)35)32(3)14-23-30-20-12-18(27)21(43(28,38)39)13-22(20)44(40,41)31-23;/h5-9,12-13,16,19,23,29-31H,4,10-11,14-15H2,1-3H3,(H,34,35)(H2,28,38,39);1H/t16-,19-,23?;/m0./s1

Standard InChI Key:  VPXUDVSJTBGJDJ-GGJOXQNSSA-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: 675.19

Molecular Weight (Monoisotopic): 674.1595

AlogP: 0.32

#Rotatable Bonds: 14

Polar Surface Area: 217.54

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.04

CX Basic pKa: 4.84

CX LogP: -1.07

CX LogD: -2.73

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.14

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