7-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-N-hydroxyheptanamide

ID: ALA4060201

Chembl Id: CHEMBL4060201

PubChem CID: 137635398

Max Phase: Preclinical

Molecular Formula: C16H20N6O2

Molecular Weight: 328.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCn1cc(-c2ncnc3[nH]ccc23)cn1)NO

Standard InChI:  InChI=1S/C16H20N6O2/c23-14(21-24)5-3-1-2-4-8-22-10-12(9-20-22)15-13-6-7-17-16(13)19-11-18-15/h6-7,9-11,24H,1-5,8H2,(H,21,23)(H,17,18,19)

Standard InChI Key:  YRRVLBINSXVLFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4060201

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 328.38

Molecular Weight (Monoisotopic): 328.1648

AlogP: 2.28

#Rotatable Bonds: 8

Polar Surface Area: 108.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 3.91

CX LogP: 1.50

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.33

Np Likeness Score: -1.09

References

1. Yao L, Mustafa N, Tan EC, Poulsen A, Singh P, Duong-Thi MD, Lee JXT, Ramanujulu PM, Chng WJ, Yen JJY, Ohlson S, Dymock BW..  (2017)  Design and Synthesis of Ligand Efficient Dual Inhibitors of Janus Kinase (JAK) and Histone Deacetylase (HDAC) Based on Ruxolitinib and Vorinostat.,  60  (20): [PMID:28953386] [10.1021/acs.jmedchem.7b00678]

Source

Source(1):

• Scientific Literature