N-[(1R,3R)-3-(4-acetylpiperazin-1-yl)cyclohexyl]-4-fluoro-7-methyl-1H-indole-2-carboxamide

ID: ALA5169569

PubChem CID: 164885958

Max Phase: Preclinical

Molecular Formula: C22H29FN4O2

Molecular Weight: 400.50

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1

Standard InChI:  InChI=1S/C22H29FN4O2/c1-14-6-7-19(23)18-13-20(25-21(14)18)22(29)24-16-4-3-5-17(12-16)27-10-8-26(9-11-27)15(2)28/h6-7,13,16-17,25H,3-5,8-12H2,1-2H3,(H,24,29)/t16-,17-/m1/s1

Standard InChI Key:  PGNLXEBQMQHFNK-IAGOWNOFSA-N

Molfile:  

 
     RDKit          2D

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    1.7607    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    1.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    3.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5169569

   ---

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: 400.50

Molecular Weight (Monoisotopic): 400.2275

AlogP: 2.82

#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: ┄

CX Basic pKa: 7.76

CX LogP: 1.84

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -1.27

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