ID: ALA4441405

Max Phase: Preclinical

Molecular Formula: C31H34ClN7O2

Molecular Weight: 572.11

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1

Standard InChI:  InChI=1S/C31H34ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,22-23,33H,5,7-8,16-17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+/t22-,23+/m0/s1

Standard InChI Key:  DLISTLYUFVETPG-YPCZXWAUSA-N

Associated Targets(Human)

CCNH Tbio CDK7/Cyclin H/MNAT1 (693 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNK Tbio CDK12/Cyclin K (892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 572.11Molecular Weight (Monoisotopic): 571.2463AlogP: 5.49#Rotatable Bonds: 9
Polar Surface Area: 115.04Molecular Species: BASEHBA: 6HBD: 4
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 13.77CX Basic pKa: 8.81CX LogP: 4.65CX LogD: 3.23
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.20Np Likeness Score: -0.88

References

1. Sánchez-Martínez C, Lallena MJ, Sanfeliciano SG, de Dios A..  (2019)  Cyclin dependent kinase (CDK) inhibitors as anticancer drugs: Recent advances (2015-2019).,  29  (20): [PMID:31477350] [10.1016/j.bmcl.2019.126637]
2. Diab S, Yu M, Wang S..  (2020)  CDK7 Inhibitors in Cancer Therapy: The Sweet Smell of Success?,  63  (14): [PMID:32150405] [10.1021/acs.jmedchem.9b01985]

Source