4-(4-((5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl)methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-N-(prop-2-ynyl)benzamide

ID: ALA3799977

Chembl Id: CHEMBL3799977

PubChem CID: 127045845

Max Phase: Preclinical

Molecular Formula: C27H22N4O5

Molecular Weight: 482.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCNC(=O)c1ccc(N2N=C(C)/C(=C/c3ccc(-c4cc(C)c(C)cc4[N+](=O)[O-])o3)C2=O)cc1

Standard InChI:  InChI=1S/C27H22N4O5/c1-5-12-28-26(32)19-6-8-20(9-7-19)30-27(33)22(18(4)29-30)15-21-10-11-25(36-21)23-13-16(2)17(3)14-24(23)31(34)35/h1,6-11,13-15H,12H2,2-4H3,(H,28,32)/b22-15-

Standard InChI Key:  NPHGQQXLLBUDCN-JCMHNJIXSA-N

Alternative Forms

1. Parent:

   

   ALA3799977

   ---

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: 482.50

Molecular Weight (Monoisotopic): 482.1590

AlogP: 4.64

#Rotatable Bonds: 6

Polar Surface Area: 118.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.68

References

1. Shrimp JH, Sorum AW, Garlick JM, Guasch L, Nicklaus MC, Meier JL..  (2016)  Characterizing the Covalent Targets of a Small Molecule Inhibitor of the Lysine Acetyltransferase P300.,  7  (2): [PMID:26985290] [10.1021/acsmedchemlett.5b00385]

Source

Source(1):

• Scientific Literature