ID: ALA4783934

Max Phase: Preclinical

Molecular Formula: C25H28ClN3O4

Molecular Weight: 469.97

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)N2CC(C)C(O)CC2C2CC2)cc2nc(NCc3cccc(Cl)c3)oc12

Standard InChI:  InChI=1S/C25H28ClN3O4/c1-14-13-29(20(11-21(14)30)16-6-7-16)24(31)17-9-19-23(22(10-17)32-2)33-25(28-19)27-12-15-4-3-5-18(26)8-15/h3-5,8-10,14,16,20-21,30H,6-7,11-13H2,1-2H3,(H,27,28)

Standard InChI Key:  GZUQYDOXLDAUFK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 469.97

Molecular Weight (Monoisotopic): 469.1768

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 87.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa: 1.03

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.53

References

1. Hillisch A,Gericke KM,Allerheiligen S,Roehrig S,Schaefer M,Tersteegen A,Schulz S,Lienau P,Gnoth M,Puetter V,Hillig RC,Heitmeier S.  (2020)  Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.,  63  (21.0): [PMID:33108181] [10.1021/acs.jmedchem.0c01035]

Source

Source(1):

• Scientific Literature