ID: ALA1229266
Cas Number: 6699-20-3
PubChem CID: 447277
Product Number: G610550, Order Now?
Max Phase: Preclinical
Molecular Formula: C20H36O7P2
Molecular Weight: 450.45
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(1): Geranylgeranylphosphate
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O
Standard InChI: InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+
Standard InChI Key: OINNEUNVOZHBOX-QIRCYJPOSA-N
Molfile:
RDKit 2D
29 28 0 0 0 0 0 0 0 0999 V2000
0.1828 -2.8455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 -3.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 -2.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5327 -3.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -3.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 -2.8455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -3.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 -2.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6080 -3.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 -2.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7605 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 -2.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 -2.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6185 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3341 -2.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0496 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3341 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7630 -2.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4785 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1920 -2.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9075 -3.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1899 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6209 -2.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3364 -3.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0498 -2.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7653 -3.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0478 -2.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
13 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
18 20 1 0
20 21 1 0
1 2 1 0
21 22 2 0
1 3 2 0
22 23 1 0
1 4 1 0
22 24 1 0
1 5 1 0
23 25 1 0
2 6 1 0
25 26 1 0
6 7 1 0
26 27 2 0
6 8 2 0
27 28 1 0
6 9 1 0
27 29 1 0
7 10 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 450.45 | Molecular Weight (Monoisotopic): 450.1936 | AlogP: 6.36 | #Rotatable Bonds: 14 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.77 | CX Basic pKa: ┄ | CX LogP: 5.28 | CX LogD: 0.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: 1.50 |
| 1. Temple KJ, Wright EN, Fierke CA, Gibbs RA.. (2016) Exploration of GGTase-I substrate requirements. Part 2: Synthesis and biochemical analysis of novel saturated geranylgeranyl diphosphate analogs., 26 (15): [PMID:27342751] [10.1016/j.bmcl.2016.06.035] |
Source(1):