ID: ALA336844

Max Phase: Preclinical

Molecular Formula: C21H25N5O5S2

Molecular Weight: 491.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1

Standard InChI:  InChI=1S/C21H25N5O5S2/c1-2-31-21(28)17(11-13-4-3-5-15(10-13)19(22)23)26-18(27)12-25-33(29,30)16-8-6-14(7-9-16)20(24)32/h3-10,17,25H,2,11-12H2,1H3,(H3,22,23)(H2,24,32)(H,26,27)

Standard InChI Key:  YFHANJZAFYUYQQ-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: 491.60

Molecular Weight (Monoisotopic): 491.1297

AlogP: 0.79

#Rotatable Bonds: 11

Polar Surface Area: 175.29

Molecular Species: BASE

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.11

CX Basic pKa: 11.29

CX LogP: 1.57

CX LogD: 0.83

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.12

Np Likeness Score: -0.81

References

1. Gabriel B, Stubbs MT, Bergner A, Hauptmann J, Bode W, Stürzebecher J, Moroder L..  (1998)  Design of benzamidine-type inhibitors of factor Xa.,  41  (22): [PMID:9784099] [10.1021/jm980227t]

Source

Source(1):

• Scientific Literature