4-(4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-((2-methoxyhexahydro-1H-pyrrolizin-7a-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-fluoronaphthalen-2-ol

ID: ALA4876243

PubChem CID: 156125207

Max Phase: Preclinical

Molecular Formula: C32H34F2N6O3

Molecular Weight: 588.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1CN2CCCC2(COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5cccc(F)c45)c(F)c3n2)C1

Standard InChI:  InChI=1S/C32H34F2N6O3/c1-42-22-12-32(8-3-9-40(32)16-22)17-43-31-37-29-24(30(38-31)39-14-19-6-7-20(15-39)36-19)13-35-28(27(29)34)23-11-21(41)10-18-4-2-5-25(33)26(18)23/h2,4-5,10-11,13,19-20,22,36,41H,3,6-9,12,14-17H2,1H3

Standard InChI Key:  VUFBWSIWWODTQL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876243

   ---

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: 588.66

Molecular Weight (Monoisotopic): 588.2660

AlogP: 4.40

#Rotatable Bonds: 6

Polar Surface Area: 95.87

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.35

CX Basic pKa: 9.92

CX LogP: 3.80

CX LogD: 0.85

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: -0.09

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