4-(4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(((2R,7aS)-2-fluorohexahydro-1H-pyrrolizin-7a-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5,6-difluoronaphthalen-2-ol

ID: ALA4874297

PubChem CID: 156124898

Max Phase: Preclinical

Molecular Formula: C31H30F4N6O2

Molecular Weight: 594.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)c(F)ccc2c1

Standard InChI:  InChI=1S/C31H30F4N6O2/c32-17-10-31(6-1-7-41(31)12-17)15-43-30-38-28-22(29(39-30)40-13-18-3-4-19(14-40)37-18)11-36-27(26(28)35)21-9-20(42)8-16-2-5-23(33)25(34)24(16)21/h2,5,8-9,11,17-19,37,42H,1,3-4,6-7,10,12-15H2/t17-,18?,19?,31+/m1/s1

Standard InChI Key:  DPNHZGPOIOCMPM-XWRDYELXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874297

   ---

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: 594.61

Molecular Weight (Monoisotopic): 594.2366

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 86.64

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.16

CX Basic pKa: 9.85

CX LogP: 4.23

CX LogD: 2.31

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: -0.15

References

1. Kargbo RB..  (2021)  Targeting KRAS G12D Mutant for the Potential Treatment of Pancreatic Cancer.,  12  (11.0): [PMID:34795853] [10.1021/acsmedchemlett.1c00545]

Source

Source(1):

• Scientific Literature