6-[(E)-but-2-enyl]-4-[2,5-dimethoxy-4-(morpholine-4-carbonyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

ID: ALA4635496

PubChem CID: 146408235

Max Phase: Preclinical

Molecular Formula: C24H27N3O5

Molecular Weight: 437.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/Cn1cc(-c2cc(OC)c(C(=O)N3CCOCC3)cc2OC)c2cc[nH]c2c1=O

Standard InChI:  InChI=1S/C24H27N3O5/c1-4-5-8-27-15-19(16-6-7-25-22(16)24(27)29)17-13-21(31-3)18(14-20(17)30-2)23(28)26-9-11-32-12-10-26/h4-7,13-15,25H,8-12H2,1-3H3/b5-4+

Standard InChI Key:  PMWIFIWWNULSSP-SNAWJCMRSA-N

Molfile:  

 
     RDKit          2D

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   32.5914  -10.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1066   -9.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6094   -8.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4660  -10.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4635496

   ---

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: 437.50

Molecular Weight (Monoisotopic): 437.1951

AlogP: 3.06

#Rotatable Bonds: 6

Polar Surface Area: 85.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.52

CX Basic pKa: ┄

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -0.54

References

1. Clegg MA, Bamborough P, Chung CW, Craggs PD, Gordon L, Grandi P, Leveridge M, Lindon M, Liwicki GM, Michon AM, Molnar J, Rioja I, Soden PE, Theodoulou NH, Werner T, Tomkinson NCO, Prinjha RK, Humphreys PG..  (2020)  Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains.,  63  (11): [PMID:32410449] [10.1021/acs.jmedchem.0c00075]

Source

Source(1):

• Scientific Literature