ID: ALA2332744

Max Phase: Preclinical

Molecular Formula: C25H21Cl2F3N2O4

Molecular Weight: 541.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(C)cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O

Standard InChI:  InChI=1S/C25H21Cl2F3N2O4/c1-3-32-13(2)11-16(25(28,29)30)20(23(32)34)15-9-7-14(8-10-15)12-19(24(35)36)31-22(33)21-17(26)5-4-6-18(21)27/h4-11,19H,3,12H2,1-2H3,(H,31,33)(H,35,36)/t19-/m0/s1

Standard InChI Key:  YJMZWKYEAOOTFS-IBGZPJMESA-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: 541.35

Molecular Weight (Monoisotopic): 540.0830

AlogP: 5.59

#Rotatable Bonds: 7

Polar Surface Area: 88.40

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.43

CX Basic pKa:

CX LogP: 5.06

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -0.84

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