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

ID: ALA4878409

PubChem CID: 156408994

Max Phase: Preclinical

Molecular Formula: C30H35BrF2N6O2

Molecular Weight: 629.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CC1(COc2nc3c(c(N4CC5CCC(C4)N5)n2)CCN(c2cc(O)cc4cccc(Br)c24)C3)CC1(F)F

Standard InChI:  InChI=1S/C30H35BrF2N6O2/c1-37(2)16-29(15-30(29,32)33)17-41-28-35-24-14-38(25-11-21(40)10-18-4-3-5-23(31)26(18)25)9-8-22(24)27(36-28)39-12-19-6-7-20(13-39)34-19/h3-5,10-11,19-20,34,40H,6-9,12-17H2,1-2H3

Standard InChI Key:  NENDPUNJOAYDDS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878409

   ---

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: 629.55

Molecular Weight (Monoisotopic): 628.1973

AlogP: 4.57

#Rotatable Bonds: 7

Polar Surface Area: 76.99

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.37

CX Basic pKa: 9.97

CX LogP: 4.37

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.39

Np Likeness Score: -0.12

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