ID: ALA234034

Max Phase: Preclinical

Molecular Formula: C24H25N3O4

Molecular Weight: 419.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Cc2ccc(C(=O)N[C@@H]3CCOC[C@@H]3C(=O)NO)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C24H25N3O4/c1-15-12-18(19-4-2-3-5-21(19)25-15)13-16-6-8-17(9-7-16)23(28)26-22-10-11-31-14-20(22)24(29)27-30/h2-9,12,20,22,30H,10-11,13-14H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m0/s1

Standard InChI Key:  NMHJSIJTDAPUMQ-RBBKRZOGSA-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: 419.48

Molecular Weight (Monoisotopic): 419.1845

AlogP: 2.77

#Rotatable Bonds: 5

Polar Surface Area: 100.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.83

CX Basic pKa: 5.41

CX LogP: 2.19

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.52

References

1. Chen XT, Ghavimi B, Corbett RL, Xue CB, Liu RQ, Covington MB, Qian M, Vaddi KG, Christ DD, Hartman KD, Ribadeneira MD, Trzaskos JM, Newton RC, Decicco CP, Duan JJ..  (2007)  A new 4-(2-methylquinolin-4-ylmethyl)phenyl P1' group for the beta-amino hydroxamic acid derived TACE inhibitors.,  17  (7): [PMID:17276676] [10.1016/j.bmcl.2007.01.041]

Source

Source(1):

• Scientific Literature