N-(5'-methoxynaphthyl-1')-N,2-dimethylcyclopenta[d]pyrimidin-4-amine

ID: ALA4791869

Chembl Id: CHEMBL4791869

PubChem CID: 162671314

Max Phase: Preclinical

Molecular Formula: C20H21N3O

Molecular Weight: 319.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c(N(C)c3nc(C)nc4c3CCC4)cccc12

Standard InChI:  InChI=1S/C20H21N3O/c1-13-21-17-10-4-9-16(17)20(22-13)23(2)18-11-5-8-15-14(18)7-6-12-19(15)24-3/h5-8,11-12H,4,9-10H2,1-3H3

Standard InChI Key:  KDBCEMKQVRYTRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791869

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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: 319.41

Molecular Weight (Monoisotopic): 319.1685

AlogP: 4.20

#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: 5.70

CX LogP: 4.40

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.99

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