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

ID: ALA4849611

PubChem CID: 156405079

Max Phase: Preclinical

Molecular Formula: C30H37IN6O2

Molecular Weight: 640.57

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H37IN6O2/c1-35(2)17-30(9-10-30)18-39-29-33-25-16-36(26-13-22(38)12-19-4-3-5-24(31)27(19)26)11-8-23(25)28(34-29)37-14-20-6-7-21(15-37)32-20/h3-5,12-13,20-21,32,38H,6-11,14-18H2,1-2H3

Standard InChI Key:  LMVKPNYMHIQISO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4849611

   ---

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: 640.57

Molecular Weight (Monoisotopic): 640.2023

AlogP: 4.16

#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: 9.48

CX Basic pKa: 10.01

CX LogP: 4.62

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.18

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