ID: ALA1923902

Max Phase: Preclinical

Molecular Formula: C26H28Cl2N4O4S

Molecular Weight: 527.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N1CCc2nc(C(=O)Nc3cc(C(=O)O)ccc3CCC(=O)Nc3ccc(Cl)cc3)sc2C1.Cl

Standard InChI:  InChI=1S/C26H27ClN4O4S.ClH/c1-15(2)31-12-11-20-22(14-31)36-25(30-20)24(33)29-21-13-17(26(34)35)4-3-16(21)5-10-23(32)28-19-8-6-18(27)7-9-19;/h3-4,6-9,13,15H,5,10-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,34,35);1H

Standard InChI Key:  FLYFTVQYGBKQHV-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: 527.05

Molecular Weight (Monoisotopic): 526.1442

AlogP: 5.08

#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: 3.91

CX Basic pKa: 6.72

CX LogP: 2.29

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.66

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