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ID: ALA450336
Chembl Id: CHEMBL450336
PubChem CID: 10874725
Max Phase: Preclinical
Molecular Formula: C30H35N5O2
Molecular Weight: 497.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCCC[C@@](CC2CC2)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
Standard InChI: InChI=1S/C30H35N5O2/c1-29(32,27-19-33-20-35(27)3)23-12-11-22(18-31)26(16-23)37-25-8-6-7-24(15-25)30(17-21-9-10-21)13-4-5-14-34(2)28(30)36/h6-8,11-12,15-16,19-21H,4-5,9-10,13-14,17,32H2,1-3H3/t29-,30+/m0/s1
Standard InChI Key: XUQVGNQCLMEBOL-XZWHSSHBSA-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: 497.64 | Molecular Weight (Monoisotopic): 497.2791 | AlogP: 4.99 | #Rotatable Bonds: 7 |
Polar Surface Area: 97.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 8.12 | CX LogP: 3.91 | CX LogD: 3.12 |
Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -0.52 |
1. deSolms SJ, Ciccarone TM, MacTough SC, Shaw AW, Buser CA, Ellis-Hutchings M, Fernandes C, Hamilton KA, Huber HE, Kohl NE, Lobell RB, Robinson RG, Tsou NN, Walsh ES, Graham SL, Beese LS, Taylor JS.. (2003) Dual protein farnesyltransferase-geranylgeranyltransferase-I inhibitors as potential cancer chemotherapeutic agents., 46 (14): [PMID:12825937] [10.1021/jm020587n] |
Source(1):