4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoro-quinazolin-7-yl]naphthalen-2-ol

ID: ALA4852554

PubChem CID: 156405097

Max Phase: Preclinical

Molecular Formula: C31H33F2N5O2

Molecular Weight: 545.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CC1(COc2nc(N3CC4CCC(C3)N4)c3cc(F)c(-c4cc(O)cc5ccccc45)c(F)c3n2)CC1

Standard InChI:  InChI=1S/C31H33F2N5O2/c1-37(2)16-31(9-10-31)17-40-30-35-28-24(29(36-30)38-14-19-7-8-20(15-38)34-19)13-25(32)26(27(28)33)23-12-21(39)11-18-5-3-4-6-22(18)23/h3-6,11-13,19-20,34,39H,7-10,14-17H2,1-2H3

Standard InChI Key:  FHSIXLLEHGTEPP-UHFFFAOYSA-N

Molfile:  

 
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   36.3573   -6.0403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4852554

   ---

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: 545.63

Molecular Weight (Monoisotopic): 545.2602

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 73.75

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.43

CX Basic pKa: 9.98

CX LogP: 4.98

CX LogD: 1.86

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -0.13

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