N-(3-(hydroxyamino)-3-oxopropyl)-2-(((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)thio)benzamide

ID: ALA5273409

Chembl Id: CHEMBL5273409

Max Phase: Preclinical

Molecular Formula: C25H36N2O3S

Molecular Weight: 444.64

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCC(=O)NO

Standard InChI:  InChI=1S/C25H36N2O3S/c1-19(2)9-7-10-20(3)11-8-12-21(4)16-18-31-23-14-6-5-13-22(23)25(29)26-17-15-24(28)27-30/h5-6,9,11,13-14,16,30H,7-8,10,12,15,17-18H2,1-4H3,(H,26,29)(H,27,28)/b20-11+,21-16+

Standard InChI Key:  FSZOQRJMIQJNMF-DHEAZRKOSA-N

Alternative Forms

1. Parent:

   

   ALA5273409

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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

Calculated Properties

Molecular Weight: 444.64

Molecular Weight (Monoisotopic): 444.2447

AlogP: 5.82

#Rotatable Bonds: 13

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.89

CX Basic pKa: ┄

CX LogP: 5.16

CX LogD: 5.14

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.15

Np Likeness Score: -0.01

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