N-[3-({5-cyclopropyl-2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyrimidin-4-yl}amino)propyl]cyclopropanecarboxamide

ID: ALA5288376

Chembl Id: CHEMBL5288376

Max Phase: Preclinical

Molecular Formula: C24H32N6O

Molecular Weight: 420.56

Names and Identifiers

Canonical SMILES:  CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CC4)n3)ccc2C1

Standard InChI:  InChI=1S/C24H32N6O/c1-30-12-9-18-13-20(8-7-19(18)15-30)28-24-27-14-21(16-3-4-16)22(29-24)25-10-2-11-26-23(31)17-5-6-17/h7-8,13-14,16-17H,2-6,9-12,15H2,1H3,(H,26,31)(H2,25,27,28,29)

Standard InChI Key:  MGCUCAILCSYREM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288376

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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: 420.56

Molecular Weight (Monoisotopic): 420.2638

AlogP: 3.41

#Rotatable Bonds: 9

Polar Surface Area: 82.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.98

CX Basic pKa: 8.45

CX LogP: 2.86

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.28

References

1. Ye W, Fan C, Fu K, Wang X, Lin J, Nian S, Liu C, Zhou W..  (2022)  The SAR and action mechanisms of autophagy inhibitors that eliminate drug resistance.,  244  [PMID:36283182] [10.1016/j.ejmech.2022.114846]

Source

Source(1):

• Scientific Literature