ID: ALA4793166

Max Phase: Preclinical

Molecular Formula: C24H28ClN5O4

Molecular Weight: 485.97

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)N2CC(C)OCC2C2CC(O)C2)cn2nc(NCc3cccc(Cl)c3)nc12

Standard InChI:  InChI=1S/C24H28ClN5O4/c1-14-11-29(20(13-34-14)16-7-19(31)8-16)23(32)17-9-21(33-2)22-27-24(28-30(22)12-17)26-10-15-4-3-5-18(25)6-15/h3-6,9,12,14,16,19-20,31H,7-8,10-11,13H2,1-2H3,(H,26,28)

Standard InChI Key:  WCUOCAOXXJCEAT-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: 485.97

Molecular Weight (Monoisotopic): 485.1830

AlogP: 3.00

#Rotatable Bonds: 6

Polar Surface Area: 101.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.50

CX Basic pKa: 1.01

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -0.93

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