ID: ALA1444568
Chembl Id: CHEMBL1444568
PubChem CID: 666267
Max Phase: Preclinical
Molecular Formula: C22H29ClN6O2
Molecular Weight: 444.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C22H29ClN6O2/c1-4-5-9-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-10-12-28(13-11-27)17-8-6-7-16(23)14-17/h6-8,14H,4-5,9-13,15H2,1-3H3
Standard InChI Key: CYKISVYTUCOJRU-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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| Molecular Weight: 444.97 | Molecular Weight (Monoisotopic): 444.2041 | AlogP: 2.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.30 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.50 | CX LogP: 3.14 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.95 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Morgan CA, Hurley TD.. (2015) Characterization of two distinct structural classes of selective aldehyde dehydrogenase 1A1 inhibitors., 58 (4): [PMID:25634381] [10.1021/jm501900s] |
Source(2):
