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ID: ALA2336035
Max Phase: Preclinical
Molecular Formula: C23H18N4O
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
ID: ALA2336035
Max Phase: Preclinical
Molecular Formula: C23H18N4O
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1
Standard InChI: InChI=1S/C23H18N4O/c1-16-3-9-21(10-4-16)26-23(28)20-7-5-17(2)19(13-20)8-6-18-14-24-22-11-12-25-27(22)15-18/h3-5,7,9-15H,1-2H3,(H,26,28)
Standard InChI Key: BCABRBNGPCXUDA-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: 366.42 | Molecular Weight (Monoisotopic): 366.1481 | AlogP: 4.00 | #Rotatable Bonds: 2 |
Polar Surface Area: 59.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 1.34 | CX LogP: 4.89 | CX LogD: 4.89 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.73 |
1. Gao M, Duan L, Luo J, Zhang L, Lu X, Zhang Y, Zhang Z, Tu Z, Xu Y, Ren X, Ding K, Ding K.. (2013) Discovery and optimization of 3-(2-(Pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamides as novel selective and orally bioavailable discoidin domain receptor 1 (DDR1) inhibitors., 56 (8): [PMID:23521020] [10.1021/jm301824k] |
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