8-(Thiazol-4-yl)pyrido[3,4-d]pyrimidin-4(3H)-one

ID: ALA3775636

Chembl Id: CHEMBL3775636

PubChem CID: 135567107

Max Phase: Preclinical

Molecular Formula: C10H6N4OS

Molecular Weight: 230.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]cnc2c(-c3cscn3)nccc12

Standard InChI:  InChI=1S/C10H6N4OS/c15-10-6-1-2-11-9(7-3-16-5-14-7)8(6)12-4-13-10/h1-5H,(H,12,13,15)

Standard InChI Key:  OBJLYJZXQQXIFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3775636

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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: 230.25

Molecular Weight (Monoisotopic): 230.0262

AlogP: 1.44

#Rotatable Bonds: 1

Polar Surface Area: 71.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.05

CX Basic pKa: 1.69

CX LogP: 0.58

CX LogD: 0.58

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.69

Np Likeness Score: -0.91

References

1. Bavetsias V, Lanigan RM, Ruda GF, Atrash B, McLaughlin MG, Tumber A, Mok NY, Le Bihan YV, Dempster S, Boxall KJ, Jeganathan F, Hatch SB, Savitsky P, Velupillai S, Krojer T, England KS, Sejberg J, Thai C, Donovan A, Pal A, Scozzafava G, Bennett JM, Kawamura A, Johansson C, Szykowska A, Gileadi C, Burgess-Brown NA, von Delft F, Oppermann U, Walters Z, Shipley J, Raynaud FI, Westaway SM, Prinjha RK, Fedorov O, Burke R, Schofield CJ, Westwood IM, Bountra C, Müller S, van Montfort RL, Brennan PE, Blagg J..  (2016)  8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.,  59  (4): [PMID:26741168] [10.1021/acs.jmedchem.5b01635]

Source

Source(1):

• Scientific Literature