My Cart
You have no items in your shopping cart.
ID: ALA4438180
PubChem CID: 155513008
Max Phase: Preclinical
Molecular Formula: C25H41NO2
Molecular Weight: 387.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H](CNc3cccc(O)c3)CCC[C@]12C
Standard InChI: InChI=1S/C25H41NO2/c1-18(8-6-14-24(2,3)28)22-12-13-23-19(9-7-15-25(22,23)4)17-26-20-10-5-11-21(27)16-20/h5,10-11,16,18-19,22-23,26-28H,6-9,12-15,17H2,1-4H3/t18-,19+,22-,23+,25-/m1/s1
Standard InChI Key: HJLQOBDFKHIAOF-BWQUVUSJSA-N
Molfile:
RDKit 2D 30 32 0 0 0 0 0 0 0 0999 V2000 2.8024 -13.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 -14.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 -14.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 -13.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 -15.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 -13.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 -14.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -14.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 -14.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 -13.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -12.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 -12.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 -12.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2699 -12.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 -12.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1171 -12.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8329 -12.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5407 -12.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8409 -13.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6997 -12.9512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -16.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -16.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -17.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -18.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -18.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -18.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 -17.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5392 -12.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -18.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 7 1 0 6 4 1 0 3 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 6 11 1 1 10 12 1 0 12 13 1 0 12 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 7 20 1 6 10 21 1 6 5 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 17 29 1 0 27 30 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: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 387.61 | Molecular Weight (Monoisotopic): 387.3137 | AlogP: 6.21 | #Rotatable Bonds: 8 |
Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.80 | CX Basic pKa: 4.73 | CX LogP: 5.72 | CX LogD: 5.72 |
Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: 1.56 |
1. Maschinot CA, Chau LQ, Wechsler-Reya RJ, Hadden MK.. (2019) Synthesis and evaluation of third generation vitamin D3 analogues as inhibitors of Hedgehog signaling., 162 [PMID:30471551] [10.1016/j.ejmech.2018.11.028] |
Source(1):