ID: ALA2448081

Max Phase: Preclinical

Molecular Formula: C29H41Cl2N5O9S2

Molecular Weight: 702.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)[C@H](CC(C)C)C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.Cl

Standard InChI:  InChI=1S/C29H40ClN5O9S2.ClH/c1-5-44-29(39)21(12-11-19-9-7-6-8-10-19)32-18(4)28(38)35(16-26(36)37)23(13-17(2)3)27-33-22-14-20(30)24(45(31,40)41)15-25(22)46(42,43)34-27;/h6-10,14-15,17-18,21,23,27,32-34H,5,11-13,16H2,1-4H3,(H,36,37)(H2,31,40,41);1H/t18-,21-,23+,27?;/m0./s1

Standard InChI Key:  XSCAATRGEATMAN-VKUJUHMGSA-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: 702.25

Molecular Weight (Monoisotopic): 701.1956

AlogP: 1.89

#Rotatable Bonds: 15

Polar Surface Area: 214.30

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.40

CX Basic pKa: 5.19

CX LogP: 0.94

CX LogD: -0.63

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.70

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