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

ID: ALA4876274

PubChem CID: 156405080

Max Phase: Preclinical

Molecular Formula: C32H38FIN6O2

Molecular Weight: 684.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1cc(N2CCc3c(nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc3N3CC4CCC(C3)N4)C2)c2c(I)cccc2c1

Standard InChI:  InChI=1S/C32H38FIN6O2/c33-21-6-10-38(14-21)18-32(8-9-32)19-42-31-36-27-17-39(28-13-24(41)12-20-2-1-3-26(34)29(20)28)11-7-25(27)30(37-31)40-15-22-4-5-23(16-40)35-22/h1-3,12-13,21-23,35,41H,4-11,14-19H2/t21-,22?,23?/m1/s1

Standard InChI Key:  XVGBGHJWRZJRRU-DDRJZQQSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876274

   ---

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: 684.60

Molecular Weight (Monoisotopic): 684.2085

AlogP: 4.65

#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: 9.32

CX Basic pKa: 9.95

CX LogP: 4.82

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -0.22

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