4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholinomethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methyl-naphthalen-2-ol

ID: ALA4857517

PubChem CID: 156405063

Max Phase: Preclinical

Molecular Formula: C33H42N6O3

Molecular Weight: 570.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc2cc(O)cc(N3CCc4c(nc(OCC5(CN6CCOCC6)CC5)nc4N4CC5CCC(C4)N5)C3)c12

Standard InChI:  InChI=1S/C33H42N6O3/c1-22-3-2-4-23-15-26(40)16-29(30(22)23)38-10-7-27-28(19-38)35-32(36-31(27)39-17-24-5-6-25(18-39)34-24)42-21-33(8-9-33)20-37-11-13-41-14-12-37/h2-4,15-16,24-25,34,40H,5-14,17-21H2,1H3

Standard InChI Key:  FCEQDHUJBGSRCC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4857517

   ---

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: 570.74

Molecular Weight (Monoisotopic): 570.3318

AlogP: 3.64

#Rotatable Bonds: 7

Polar Surface Area: 86.22

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.33

CX Basic pKa: 9.96

CX LogP: 4.05

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.44

Np Likeness Score: -0.26

References

1. Kargbo RB..  (2021)  Targeting the KRAS G12D Mutant as Potential Therapy in Cancer.,  12  (8.0): [PMID:34413947] [10.1021/acsmedchemlett.1c00390]

Source

Source(1):

• Scientific Literature