ID: ALA5276607

Max Phase: Preclinical

Molecular Formula: C18H18N4O4

Molecular Weight: 354.37

Representations

Canonical SMILES:  NC(=O)N1N=C(c2ccccc2)CC1c1ccccc1OCC(=O)NO

Standard InChI:  InChI=1S/C18H18N4O4/c19-18(24)22-15(10-14(20-22)12-6-2-1-3-7-12)13-8-4-5-9-16(13)26-11-17(23)21-25/h1-9,15,25H,10-11H2,(H2,19,24)(H,21,23)

Standard InChI Key:  QTEUSYJIYSWWOC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 354.37

Molecular Weight (Monoisotopic): 354.1328

AlogP: 1.80

#Rotatable Bonds: 5

Polar Surface Area: 117.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.64

CX Basic pKa: 0.87

CX LogP: 1.08

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.13

References

1. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

Source

Source(1):

• Scientific Literature