1-(3-aminopropyl)-6-(3-methylbenzyl)-3-(4-(trifluoromethyl)benzyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione

ID: ALA5283010

Chembl Id: CHEMBL5283010

Max Phase: Preclinical

Molecular Formula: C26H29F3N4O2

Molecular Weight: 486.54

Names and Identifiers

Canonical SMILES:  Cc1cccc(CN2CCc3c(c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=O)n3CCCN)C2)c1

Standard InChI:  InChI=1S/C26H29F3N4O2/c1-18-4-2-5-20(14-18)15-31-13-10-23-22(17-31)24(34)33(25(35)32(23)12-3-11-30)16-19-6-8-21(9-7-19)26(27,28)29/h2,4-9,14H,3,10-13,15-17,30H2,1H3

Standard InChI Key:  LNJXVMWNCHOCHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283010

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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: 486.54

Molecular Weight (Monoisotopic): 486.2243

AlogP: 3.29

#Rotatable Bonds: 7

Polar Surface Area: 73.26

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 3.25

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -1.32

References

1. Song R, Qiao W, He J, Huang J, Luo Y, Yang T..  (2021)  Proteases and Their Modulators in Cancer Therapy: Challenges and Opportunities.,  64  (6.0): [PMID:33656892] [10.1021/acs.jmedchem.0c01640]

Source

Source(1):

• Scientific Literature