ID: ALA2332743

Max Phase: Preclinical

Molecular Formula: C23H17Cl2F3N2O4

Molecular Weight: 513.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)[nH]1

Standard InChI:  InChI=1S/C23H17Cl2F3N2O4/c1-11-9-14(23(26,27)28)18(20(31)29-11)13-7-5-12(6-8-13)10-17(22(33)34)30-21(32)19-15(24)3-2-4-16(19)25/h2-9,17H,10H2,1H3,(H,29,31)(H,30,32)(H,33,34)/t17-/m0/s1

Standard InChI Key:  HHNBBKPRVOJRLK-KRWDZBQOSA-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: 513.30

Molecular Weight (Monoisotopic): 512.0517

AlogP: 5.10

#Rotatable Bonds: 6

Polar Surface Area: 99.26

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.43

CX Basic pKa:

CX LogP: 4.48

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.74

References

1. Tilley JW, Sidduri A, Lou J, Kaplan G, Tare N, Cavallo G, Frank K, Pamidimukkala A, Choi DS, Gerber L, Railkar A, Renzetti L..  (2013)  Identification of N-acyl 4-(3-pyridonyl)phenylalanine derivatives and their orally active prodrug esters as dual acting α4β1 and α4β7 receptor antagonists.,  23  (4): [PMID:23312471] [10.1016/j.bmcl.2012.12.019]

Source

Source(1):

• Scientific Literature