ID: ALA4780902

Max Phase: Preclinical

Molecular Formula: C24H28ClN3O4

Molecular Weight: 457.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC1CC(O)C(C)CN1C(=O)c1cc(OC)c2oc(NCc3cccc(Cl)c3)nc2c1

Standard InChI:  InChI=1S/C24H28ClN3O4/c1-4-18-11-20(29)14(2)13-28(18)23(30)16-9-19-22(21(10-16)31-3)32-24(27-19)26-12-15-6-5-7-17(25)8-15/h5-10,14,18,20,29H,4,11-13H2,1-3H3,(H,26,27)

Standard InChI Key:  KSYBIDNUWVRWPY-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: 457.96

Molecular Weight (Monoisotopic): 457.1768

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: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -0.66

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