ID: ALA4067927
Chembl Id: CHEMBL4067927
PubChem CID: 60163969
Max Phase: Preclinical
Molecular Formula: C26H16Cl2F2N2O
Molecular Weight: 481.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Oc2cc(C#Cc3cc(Cl)ccc3F)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
Standard InChI: InChI=1S/C26H16Cl2F2N2O/c1-26(2)24-23(31-25(32-24)22-18(28)4-3-5-20(22)30)17-10-7-14(12-21(17)33-26)6-8-15-13-16(27)9-11-19(15)29/h3-5,7,9-13H,1-2H3,(H,31,32)
Standard InChI Key: OLLNGTMXDVKPPM-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 481.33 | Molecular Weight (Monoisotopic): 480.0608 | AlogP: 7.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.82 | CX Basic pKa: 4.09 | CX LogP: 7.74 | CX LogD: 7.74 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.74 |
| 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] |
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