N-[3-(4-acetylpiperazin-1-yl)-5-fluoro-phenyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide

ID: ALA5189290

PubChem CID: 168281991

Max Phase: Preclinical

Molecular Formula: C22H22F2N4O2

Molecular Weight: 412.44

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(c2cc(F)cc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)CC1

Standard InChI:  InChI=1S/C22H22F2N4O2/c1-13-3-4-19(24)18-12-20(26-21(13)18)22(30)25-16-9-15(23)10-17(11-16)28-7-5-27(6-8-28)14(2)29/h3-4,9-12,26H,5-8H2,1-2H3,(H,25,30)

Standard InChI Key:  DTKJRMMWEXPPEW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -4.2351   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -2.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3011   -0.9613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3011   -2.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7631   -1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7596    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    1.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    3.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    2.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -2.3889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 19 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5189290

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.44

Molecular Weight (Monoisotopic): 412.1711

AlogP: 3.68

#Rotatable Bonds: 3

Polar Surface Area: 68.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.94

CX Basic pKa: 0.86

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.88

References

1. Alford JS, Lampe JW, Brach D, Chesworth R, Cosmopoulos K, Duncan KW, Eckley ST, Kutok JL, Raimondi A, Riera TV, Shook B, Tang C, Totman J, Farrow NA..  (2022)  Conformational-Design-Driven Discovery of EZM0414: A Selective, Potent SETD2 Inhibitor for Clinical Studies.,  13  (7.0): [PMID:35859865] [10.1021/acsmedchemlett.2c00167]

Source

Source(1):

• Scientific Literature