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-ethynylnaphthalen-2-ol

ID: ALA4876040

PubChem CID: 156125323

Max Phase: Preclinical

Molecular Formula: C33H32F2N6O2

Molecular Weight: 582.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12

Standard InChI:  InChI=1S/C33H32F2N6O2/c1-2-19-5-3-6-20-11-24(42)12-25(27(19)20)29-28(35)30-26(14-36-29)31(40-16-22-7-8-23(17-40)37-22)39-32(38-30)43-18-33-9-4-10-41(33)15-21(34)13-33/h1,3,5-6,11-12,14,21-23,37,42H,4,7-10,13,15-18H2/t21-,22?,23?,33+/m1/s1

Standard InChI Key:  HQVNRYKTWPMSGZ-ADTQRWQWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876040

   ---

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: 582.66

Molecular Weight (Monoisotopic): 582.2555

AlogP: 4.57

#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: 9.17

CX Basic pKa: 9.86

CX LogP: 4.11

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.33

Np Likeness Score: -0.17

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