N-hydroxy-5-(3-(9-isopropyl-2-morpholino-9H-purin-6-yl)phenoxy)pentanamide

ID: ALA5290567

Chembl Id: CHEMBL5290567

Max Phase: Preclinical

Molecular Formula: C23H30N6O4

Molecular Weight: 454.53

Names and Identifiers

Canonical SMILES:  CC(C)n1cnc2c(-c3cccc(OCCCCC(=O)NO)c3)nc(N3CCOCC3)nc21

Standard InChI:  InChI=1S/C23H30N6O4/c1-16(2)29-15-24-21-20(25-23(26-22(21)29)28-9-12-32-13-10-28)17-6-5-7-18(14-17)33-11-4-3-8-19(30)27-31/h5-7,14-16,31H,3-4,8-13H2,1-2H3,(H,27,30)

Standard InChI Key:  XQNYYBJPTUSBJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290567

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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: 454.53

Molecular Weight (Monoisotopic): 454.2329

AlogP: 2.97

#Rotatable Bonds: 9

Polar Surface Area: 114.63

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 3.12

CX LogP: 2.78

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -1.18

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