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

ID: ALA5286608

Chembl Id: CHEMBL5286608

Max Phase: Preclinical

Molecular Formula: C20H22N2O2

Molecular Weight: 322.41

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2)c2cc[nH]c2c1=O

Standard InChI:  InChI=1S/C20H22N2O2/c1-4-5-12-22-13-17(16-10-11-21-18(16)19(22)23)14-6-8-15(9-7-14)20(2,3)24/h4-11,13,21,24H,12H2,1-3H3/b5-4+

Standard InChI Key:  HCKOJNDQXGXWSS-SNAWJCMRSA-N

Alternative Forms

  1. Parent:

    ALA5286608

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Associated Targets(Human)

BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD4 Tchem BRD4/BRD9 (23 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 322.41Molecular Weight (Monoisotopic): 322.1681AlogP: 3.80#Rotatable Bonds: 4
Polar Surface Area: 58.02Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.62CX Basic pKa: CX LogP: 3.03CX LogD: 3.03
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.72Np Likeness Score: 0.14

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