ID: ALA2040983

Max Phase: Preclinical

Molecular Formula: C28H26ClN3O4

Molecular Weight: 503.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C28H26ClN3O4/c29-22-7-5-19(6-8-22)15-26(33)32-17-21-4-2-1-3-20(21)16-25(32)28(35)30-23-9-11-24(12-10-23)31-13-14-36-18-27(31)34/h1-12,25H,13-18H2,(H,30,35)/t25-/m1/s1

Standard InChI Key:  ZIKSLKHARJRZCC-RUZDIDTESA-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: 503.99

Molecular Weight (Monoisotopic): 503.1612

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.38

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.57

Np Likeness Score: -1.58

References

1. Al-Horani RA, Mehta AY, Desai UR..  (2012)  Potent direct inhibitors of factor Xa based on the tetrahydroisoquinoline scaffold.,  54  [PMID:22770607] [10.1016/j.ejmech.2012.06.032]

Source

Source(1):

• Scientific Literature