2-(2-chloro-6-fluoro-3-methoxyphenyl)-6-(4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-7-fluoro-4-(prop-1-en-2-yl)isoquinolin-1(2H)-one

ID: ALA4752247

PubChem CID: 155209578

Max Phase: Preclinical

Molecular Formula: C24H21ClF2N4O4

Molecular Weight: 502.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)c1cn(-c2c(F)ccc(OC)c2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12

Standard InChI:  InChI=1S/C24H21ClF2N4O4/c1-5-29-20(11-32)28-31(24(29)34)18-9-13-14(8-17(18)27)23(33)30(10-15(13)12(2)3)22-16(26)6-7-19(35-4)21(22)25/h6-10,32H,2,5,11H2,1,3-4H3

Standard InChI Key:  BJTDLDPTJSRNTH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.5864  -11.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945  -12.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5350   -9.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260   -8.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3268   -8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588  -10.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3477   -9.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2902   -9.7936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962  -13.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038  -13.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125  -12.2462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4752247

   ---

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: 502.91

Molecular Weight (Monoisotopic): 502.1219

AlogP: 3.82

#Rotatable Bonds: 6

Polar Surface Area: 91.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.70

References

1. Sabnis RW..  (2021)  Dihydroorotate Dehydrogenase Inhibitors for Treating Acute Myelogenous Leukemia (AML).,  12  (2): [PMID:33603957] [10.1021/acsmedchemlett.0c00669]

Source

Source(1):

• Scientific Literature