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

ID: ALA4869200

PubChem CID: 156405061

Max Phase: Preclinical

Molecular Formula: C32H39IN6O3

Molecular Weight: 682.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1cc(N2CCc3c(nc(OCC4(CN5CCOCC5)CC4)nc3N3CC4CCC(C3)N4)C2)c2c(I)cccc2c1

Standard InChI:  InChI=1S/C32H39IN6O3/c33-26-3-1-2-21-14-24(40)15-28(29(21)26)38-9-6-25-27(18-38)35-31(36-30(25)39-16-22-4-5-23(17-39)34-22)42-20-32(7-8-32)19-37-10-12-41-13-11-37/h1-3,14-15,22-23,34,40H,4-13,16-20H2

Standard InChI Key:  MWSOTQXCCZLZSY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869200

   ---

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: 682.61

Molecular Weight (Monoisotopic): 682.2128

AlogP: 3.93

#Rotatable Bonds: 7

Polar Surface Area: 86.22

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.32

CX Basic pKa: 9.95

CX LogP: 4.45

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: -0.32

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