ID: ALA4793547

Max Phase: Preclinical

Molecular Formula: C24H27ClN4O5

Molecular Weight: 486.96

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)N2CC(C)OCC2C2CC(O)C2)cc2nc(NCc3cc(Cl)ccn3)oc12

Standard InChI:  InChI=1S/C24H27ClN4O5/c1-13-11-29(20(12-33-13)14-5-18(30)6-14)23(31)15-7-19-22(21(8-15)32-2)34-24(28-19)27-10-17-9-16(25)3-4-26-17/h3-4,7-9,13-14,18,20,30H,5-6,10-12H2,1-2H3,(H,27,28)

Standard InChI Key:  YUDPJXGZMFYHNW-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: 486.96

Molecular Weight (Monoisotopic): 486.1670

AlogP: 3.50

#Rotatable Bonds: 6

Polar Surface Area: 109.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.84

CX Basic pKa: 1.70

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -0.65

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