2-(2-Chloro-6-fluorophenyl)-4,4-dimethyl-7-(3-(trifluoromethoxy)phenyl)-1,4-dihydrochromeno-[3,4-d]imidazole

ID: ALA4069833

Chembl Id: CHEMBL4069833

PubChem CID: 137638298

Max Phase: Preclinical

Molecular Formula: C25H17ClF4N2O2

Molecular Weight: 488.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)Oc2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21

Standard InChI:  InChI=1S/C25H17ClF4N2O2/c1-24(2)22-21(31-23(32-22)20-17(26)7-4-8-18(20)27)16-10-9-14(12-19(16)34-24)13-5-3-6-15(11-13)33-25(28,29)30/h3-12H,1-2H3,(H,31,32)

Standard InChI Key:  XQCVSHDYVMNZRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4069833

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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: 488.87

Molecular Weight (Monoisotopic): 488.0915

AlogP: 7.73

#Rotatable Bonds: 3

Polar Surface Area: 47.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.78

CX Basic pKa: 4.07

CX LogP: 7.95

CX LogD: 7.95

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -0.65

References

1. Muthukaman N, Tambe M, Shaikh M, Pisal D, Deshmukh S, Tondlekar S, Sarode N, Narayana L, Gajera JM, Kattige VG, Honnegowda S, Karande V, Kulkarni A, Behera D, Jadhav SB, Gudi GS, Khairatkar-Joshi N, Gharat LA..  (2017)  Tricyclic 4,4-dimethyl-3,4-dihydrochromeno[3,4-d]imidazole derivatives as microsomal prostaglandin E2 synthase-1 (mPGES-1) inhibitors: SAR and in vivo efficacy in hyperalgesia pain model.,  27  (11): [PMID:28400234] [10.1016/j.bmcl.2017.03.068]

Source

Source(1):

• Scientific Literature