N-(3-{[5-cyclopropyl-2-({3-[(morpholin-4-yl)methyl]phenyl}amino)pyrimidin-4-yl]amino}propyl)cyclopropanecarboxamide

ID: ALA5266681

Chembl Id: CHEMBL5266681

Max Phase: Preclinical

Molecular Formula: C25H34N6O2

Molecular Weight: 450.59

Names and Identifiers

Canonical SMILES:  O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CC1

Standard InChI:  InChI=1S/C25H34N6O2/c32-24(20-7-8-20)27-10-2-9-26-23-22(19-5-6-19)16-28-25(30-23)29-21-4-1-3-18(15-21)17-31-11-13-33-14-12-31/h1,3-4,15-16,19-20H,2,5-14,17H2,(H,27,32)(H2,26,28,29,30)

Standard InChI Key:  UEZRAYLQPKCVRW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266681

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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: 450.59

Molecular Weight (Monoisotopic): 450.2743

AlogP: 3.26

#Rotatable Bonds: 11

Polar Surface Area: 91.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 6.80

CX LogP: 2.60

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.69

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