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ID: ALA1947252
PubChem CID: 136020049
Max Phase: Preclinical
Molecular Formula: C19H19N5O4
Molecular Weight: 381.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc3c([nH]2)C(=O)NCC/C3=C2/NC(N)=NC2=O)cc1OC
Standard InChI: InChI=1S/C19H19N5O4/c1-27-13-4-3-9(7-14(13)28-2)12-8-11-10(15-18(26)24-19(20)23-15)5-6-21-17(25)16(11)22-12/h3-4,7-8,22H,5-6H2,1-2H3,(H,21,25)(H3,20,23,24,26)/b15-10-
Standard InChI Key: FWOPNZXELLFNIM-GDNBJRDFSA-N
Molfile:
RDKit 2D 28 31 0 0 0 0 0 0 0 0999 V2000 26.3721 0.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0172 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2151 1.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0154 -0.1964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2117 -0.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5682 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5674 0.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7941 1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3196 0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7954 -0.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0259 -1.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5087 2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0252 3.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2398 3.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2405 2.5377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9844 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5706 3.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3344 2.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4938 0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0807 1.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2557 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8448 0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2608 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0844 -0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0190 0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6024 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8532 -0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0275 -0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 12 13 1 0 13 14 2 0 14 15 1 0 2 3 1 0 15 16 1 0 1 4 1 0 14 17 1 0 5 6 1 0 12 18 2 0 7 8 1 0 9 19 1 0 8 9 2 0 19 20 2 0 9 10 1 0 20 21 1 0 10 6 1 0 21 22 2 0 7 3 1 0 22 23 1 0 5 11 2 0 23 24 2 0 24 19 1 0 3 16 2 0 22 25 1 0 16 12 1 0 25 26 1 0 4 5 1 0 23 27 1 0 6 7 2 0 27 28 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Molecular Weight: 381.39 | Molecular Weight (Monoisotopic): 381.1437 | AlogP: 0.99 | #Rotatable Bonds: 3 |
Polar Surface Area: 130.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
#RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.85 | CX Basic pKa: 4.28 | CX LogP: -0.44 | CX LogD: -0.44 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: 0.58 |
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