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ID: ALA4567250
Max Phase: Preclinical
Molecular Formula: C31H34ClN3O4S
Molecular Weight: 580.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)=C[C@H]1C(C)(C)C
Standard InChI: InChI=1S/C31H34ClN3O4S/c1-20-10-8-9-13-26(20)40(38,39)35-27(31(2,3)4)19-24(28(35)22-14-16-23(32)17-15-22)30(37)34-25(29(33)36)18-21-11-6-5-7-12-21/h5-17,19,25,27-28H,18H2,1-4H3,(H2,33,36)(H,34,37)/t25-,27-,28-/m0/s1
Standard InChI Key: CUNKAJLTIPWYJR-MYKRZTLLSA-N
Associated Targets(Human)
Jurkat 10389 Activities
K562 73714 Activities
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MDA-MB-231 73002 Activities
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BT-474 2113 Activities
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MCF7 126967 Activities
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MCF-10A 2462 Activities
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MIA PaCa-2 5949 Activities
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ASPC1 1310 Activities
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PANC-1 6144 Activities
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Capan-2 270 Activities
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CFPAC-1 421 Activities
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Protein farnesyltransferase 3470 Activities
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Geranylgeranyl transferase type-2 41 Activities
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HPAC 93 Activities
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Associated Targets(non-human)
Protein farnesyltransferase 459 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 580.15 | Molecular Weight (Monoisotopic): 579.1959 | AlogP: 4.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.59 | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.39 | Np Likeness Score: -0.69 |
References
| 1. (2013) Inhibitors of protein prenyltransferases, |
Source
Source(1):