ID: ALA451158
PubChem CID: 44579059
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Synonyms: 9Z-Retinoic Acid | 9Z-Retinoic acid|CHEMBL451158
Canonical SMILES: CC(=C/C=C/C(C)=C/C(=O)O)/C=C/C1C(C)CCCC1(C)C
Standard InChI: InChI=1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14,17-18H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
Standard InChI Key: WWDMJSSVVPXVSV-ZVCIMWCZSA-N
Molfile:
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
10.4128 -11.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4128 -12.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1259 -12.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8390 -12.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8390 -11.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1259 -10.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5373 -10.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7072 -10.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5557 -10.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2701 -11.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9867 -10.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7010 -11.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9891 -9.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6986 -12.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4088 -12.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4064 -13.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1207 -13.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6938 -13.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1183 -14.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4026 -14.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8336 -14.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5502 -12.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 11 1 0
4 5 1 0
11 12 2 0
5 6 1 0
11 13 1 0
12 14 1 0
6 7 1 0
14 15 2 0
1 2 1 0
15 16 1 0
6 8 1 0
16 17 2 0
1 6 1 0
16 18 1 0
5 9 1 0
17 19 1 0
2 3 1 0
9 10 2 0
19 20 1 0
19 21 2 0
3 4 1 0
4 22 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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| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 5.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.70 | CX Basic pKa: ┄ | CX LogP: 5.46 | CX LogD: 2.82 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 2.56 |
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