ID: ALA2332747

Max Phase: Preclinical

Molecular Formula: C25H25Cl2N3O5

Molecular Weight: 518.40

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H25Cl2N3O5/c1-4-29-14(3)20(23(32)30(5-2)25(29)35)16-11-9-15(10-12-16)13-19(24(33)34)28-22(31)21-17(26)7-6-8-18(21)27/h6-12,19H,4-5,13H2,1-3H3,(H,28,31)(H,33,34)/t19-/m0/s1

Standard InChI Key:  KQFDKGNSBOLNCZ-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: 518.40

Molecular Weight (Monoisotopic): 517.1171

AlogP: 3.76

#Rotatable Bonds: 8

Polar Surface Area: 110.40

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.41

CX Basic pKa:

CX LogP: 4.16

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.72

References

1. Sidduri A, Tilley JW, Lou J, Tare N, Cavallo G, Frank K, Pamidimukkala A, Choi DS, Gerber L, Railkar A, Renzetti L..  (2013)  Identification of N-acyl 4-(5-pyrimidine-2,4-dionyl)phenylalanine derivatives and their orally active prodrug esters as dual-acting alpha4-beta1 and alpha4-beta7 receptor antagonists.,  23  (4): [PMID:23312474] [10.1016/j.bmcl.2012.12.026]

Source

Source(1):

• Scientific Literature