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ID: ALA157528
Max Phase: Preclinical
Molecular Formula: C25H24N4O3
Molecular Weight: 428.49
Molecule Type: Small molecule
Associated Items:
ID: ALA157528
Max Phase: Preclinical
Molecular Formula: C25H24N4O3
Molecular Weight: 428.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5[nH]c4c21)C(=O)NC3
Standard InChI: InChI=1S/C25H24N4O3/c1-28(2)8-3-9-29-19-7-5-14(31)11-16(19)20-17-12-26-25(32)22(17)21-15-10-13(30)4-6-18(15)27-23(21)24(20)29/h4-7,10-11,27,30-31H,3,8-9,12H2,1-2H3,(H,26,32)
Standard InChI Key: DHQLGAWFRCPBAU-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: 428.49 | Molecular Weight (Monoisotopic): 428.1848 | AlogP: 4.04 | #Rotatable Bonds: 4 |
Polar Surface Area: 93.52 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.92 | CX Basic pKa: 9.94 | CX LogP: 1.71 | CX LogD: 0.55 |
Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: 0.18 |
1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C. (1995) Novel indolocarbazole protein kinase c inhibitors with improved biochemical and physicochemical properties, 5 (1): [10.1016/0960-894X(94)00458-R] |
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