ID: ALA2152712

Max Phase: Phase

Molecular Formula: C16H19ClN4O2

Molecular Weight: 334.81

Molecule Type: Small molecule

Representations

Synonyms (4): Ly-3031207 | Ly3031207 | LY-3031207 | LY3031207
Synonyms from Alternative Forms(4):

Canonical SMILES:  CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ncc[nH]2)c1

Standard InChI:  InChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)

Standard InChI Key:  MBAHGUNQNAJTLD-UHFFFAOYSA-N

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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 334.81

Molecular Weight (Monoisotopic): 334.1197

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.17

CX Basic pKa: 3.67

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.70

References

1. Abdel-Magid AF..  (2012)  Prostaglandin e2 synthase-1 inhibitors as potential treatment for osteoarthritis: patent highlight.,  3  (9): [PMID:24900537] [10.1021/ml300201e]

2. Schiffler MA, Antonysamy S, Bhattachar SN, Campanale KM, Chandrasekhar S, Condon B, Desai PV, Fisher MJ, Groshong C, Harvey A, Hickey MJ, Hughes NE, Jones SA, Kim EJ, Kuklish SL, Luz JG, Norman BH, Rathmell RE, Rizzo JR, Seng TW, Thibodeaux SJ, Woods TA, York JS, Yu XP..  (2016)  Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.,  59  (1): [PMID:26653180] [10.1021/acs.jmedchem.5b01249]

3. Norman BH, Fisher MJ, Schiffler MA, Kuklish SL, Hughes NE, Czeskis BA, Cassidy KC, Abraham TL, Alberts JJ, Luffer-Atlas D..  (2018)  Identification and Mitigation of Reactive Metabolites of 2-Aminoimidazole-Containing Microsomal Prostaglandin E Synthase-1 Inhibitors Terminated Due to Clinical Drug-Induced Liver Injury.,  61  (5): [PMID:29425457] [10.1021/acs.jmedchem.7b01806]

4. Unpublished dataset, 

5. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

6. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(3):

• Scientific Literature
• Clinical Candidates
• EUbOPEN Chemogenomic Library