ID: ALA1923901

Max Phase: Preclinical

Molecular Formula: C26H28Cl2N4O4S

Molecular Weight: 527.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N1CCc2nc(C(=O)Nc3c(CCC(=O)Nc4ccc(Cl)cc4)cccc3C(=O)O)sc2C1.Cl

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

Standard InChI Key:  TYDIDLGPRHALCR-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: 3.52

CX Basic pKa: 6.72

CX LogP: 2.82

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.58

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