ID: ALA2332746

Max Phase: Preclinical

Molecular Formula: C29H35N3O5

Molecular Weight: 505.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(-c2ccc(C[C@H](NC(=O)c3c(C(C)C)cccc3C(C)C)C(=O)O)cc2)c(=O)n(C)c(=O)n1C

Standard InChI:  InChI=1S/C29H35N3O5/c1-16(2)21-9-8-10-22(17(3)4)25(21)26(33)30-23(28(35)36)15-19-11-13-20(14-12-19)24-18(5)31(6)29(37)32(7)27(24)34/h8-14,16-17,23H,15H2,1-7H3,(H,30,33)(H,35,36)/t23-/m0/s1

Standard InChI Key:  OATPTBRMMUGYCZ-QHCPKHFHSA-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: 505.62

Molecular Weight (Monoisotopic): 505.2577

AlogP: 3.73

#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: 3.78

CX Basic pKa:

CX LogP: 4.73

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -0.31

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