6-(but-2-en-1-yl)-4-(4-(2-hydroxypropan-2-yl)-2,5-dimethoxyphenyl)-2-methyl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

ID: ALA5289762

Chembl Id: CHEMBL5289762

Max Phase: Preclinical

Molecular Formula: C23H28N2O4

Molecular Weight: 396.49

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H28N2O4/c1-7-8-9-25-13-17(16-10-14(2)24-21(16)22(25)26)15-11-20(29-6)18(23(3,4)27)12-19(15)28-5/h7-8,10-13,24,27H,9H2,1-6H3/b8-7+

Standard InChI Key:  QVMOJFHRHLLSOT-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA5289762

   ---

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: 396.49

Molecular Weight (Monoisotopic): 396.2049

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 76.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.76

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: 0.19

References

1. Crawford TD, Vartanian S, Côté A, Bellon S, Duplessis M, Flynn EM, Hewitt M, Huang HR, Kiefer JR, Murray J, Nasveschuk CG, Pardo E, Romero FA, Sandy P, Tang Y, Taylor AM, Tsui V, Wang J, Wang S, Zawadzke L, Albrecht BK, Magnuson SR, Cochran AG, Stokoe D..  (2017)  Inhibition of bromodomain-containing protein 9 for the prevention of epigenetically-defined drug resistance.,  27  (15): [PMID:28606761] [10.1016/j.bmcl.2017.05.063]

Source

Source(1):

• Scientific Literature