ID: ALA467716

Max Phase: Preclinical

Molecular Formula: C27H21Cl2N3O4

Molecular Weight: 522.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Oc2cccnc2)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c1)OCc1ccccc1

Standard InChI:  InChI=1S/C27H21Cl2N3O4/c28-23-10-8-19(13-24(23)29)15-31-26(33)22-14-20(9-11-25(22)36-21-7-4-12-30-16-21)32-27(34)35-17-18-5-2-1-3-6-18/h1-14,16H,15,17H2,(H,31,33)(H,32,34)

Standard InChI Key:  YYLZEIUVJBDDJF-UHFFFAOYSA-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: 522.39

Molecular Weight (Monoisotopic): 521.0909

AlogP: 6.86

#Rotatable Bonds: 8

Polar Surface Area: 89.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.94

CX Basic pKa: 4.61

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.53

References

1. Koltun DO, Vasilevich NI, Parkhill EQ, Glushkov AI, Zilbershtein TM, Mayboroda EI, Boze MA, Cole AG, Henderson I, Zautke NA, Brunn SA, Chu N, Hao J, Mollova N, Leung K, Chisholm JW, Zablocki J..  (2009)  Orally bioavailable, liver-selective stearoyl-CoA desaturase (SCD) inhibitors.,  19  (11): [PMID:19394219] [10.1016/j.bmcl.2009.04.004]

Source

Source(1):

• Scientific Literature