ID: ALA3897740

Max Phase: Preclinical

Molecular Formula: C26H30N4O4

Molecular Weight: 462.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(COc2ccc(C(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1

Standard InChI:  InChI=1S/C26H30N4O4/c1-18-15-20(22-7-3-4-8-23(22)28-18)17-34-21-11-9-19(10-12-21)25(31)27-16-24(26(32)29-33)30-13-5-2-6-14-30/h3-4,7-12,15,24,33H,2,5-6,13-14,16-17H2,1H3,(H,27,31)(H,29,32)/t24-/m0/s1

Standard InChI Key:  UKKMFRSGWXZXCZ-DEOSSOPVSA-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: 462.55

Molecular Weight (Monoisotopic): 462.2267

AlogP: 3.21

#Rotatable Bonds: 8

Polar Surface Area: 103.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.72

CX Basic pKa: 6.31

CX LogP: 2.65

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.11

References

1.  (2016)  4-alkoxy-N-(2-hydroxycarbamoyl-2-piperidinyl-ethyl)-benzamide compounds as selective TACE-inhibitors for the treatment of inflammatory diseases, 

Source

Source(1):

• BindingDB Database