ID: ALA1923905

Max Phase: Preclinical

Molecular Formula: C26H27Cl3N4O4S

Molecular Weight: 561.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)cc(Cl)c3CCC(=O)Nc3ccc(Cl)cc3)sc2C1.Cl

Standard InChI:  InChI=1S/C26H26Cl2N4O4S.ClH/c1-14(2)32-10-9-20-22(13-32)37-25(31-20)24(34)30-21-12-15(26(35)36)11-19(28)18(21)7-8-23(33)29-17-5-3-16(27)4-6-17;/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)(H,35,36);1H

Standard InChI Key:  PQRCWXBHEHQLDI-UHFFFAOYSA-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: 561.49

Molecular Weight (Monoisotopic): 560.1052

AlogP: 5.74

#Rotatable Bonds: 8

Polar Surface Area: 111.63

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.73

CX Basic pKa: 6.72

CX LogP: 2.83

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.62

References

1. Mochizuki A, Nagata T, Kanno H, Takano D, Kishida M, Suzuki M, Ohta T..  (2011)  Orally active zwitterionic factor Xa inhibitors with long duration of action.,  21  (24): [PMID:22044620] [10.1016/j.bmcl.2011.10.021]

Source

Source(1):

• Scientific Literature