N-(5'-methoxynaphthyl-2')-N-methylcyclopenta[d]pyrimidin-4-amine

ID: ALA4763551

Chembl Id: CHEMBL4763551

PubChem CID: 162662334

Max Phase: Preclinical

Molecular Formula: C19H19N3O

Molecular Weight: 305.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2cc(N(C)c3ncnc4c3CCC4)ccc12

Standard InChI:  InChI=1S/C19H19N3O/c1-22(19-16-6-4-7-17(16)20-12-21-19)14-9-10-15-13(11-14)5-3-8-18(15)23-2/h3,5,8-12H,4,6-7H2,1-2H3

Standard InChI Key:  HWGCTULGTHQSNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4763551

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 305.38

Molecular Weight (Monoisotopic): 305.1528

AlogP: 3.90

#Rotatable Bonds: 3

Polar Surface Area: 38.25

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.84

References

1. Xiang W,Quadery TM,Hamel E,Luckett-Chastain LR,Ihnat MA,Mooberry SL,Gangjee A.  (2021)  The 3-D conformational shape of N-naphthyl-cyclopenta[d]pyrimidines affects their potency as microtubule targeting agents and their antitumor activity.,  29  [PMID:33310545] [10.1016/j.bmc.2020.115887]

Source

Source(1):

• Scientific Literature