ID: ALA4535957
Chembl Id: CHEMBL4535957
PubChem CID: 155547752
Max Phase: Preclinical
Molecular Formula: C34H44F3N5O12
Molecular Weight: 657.72
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C32H43N5O10.C2HF3O2/c1-4-7-8-10-21(26(5-2)37(46)19-38)29(41)33-18-34-31(43)24-12-9-11-23(35-24)20-13-14-22(27(17-20)47-6-3)30(42)36-25(32(44)45)15-16-28(39)40;3-2(4,5)1(6)7/h9,11-14,17,19,21,25-26,46H,4-8,10,15-16,18H2,1-3H3,(H,33,41)(H,34,43)(H,36,42)(H,39,40)(H,44,45);(H,6,7)/t21-,25+,26-;/m1./s1
Standard InChI Key: SGEAHARCLVOJQC-LWBIJUIXSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 657.72 | Molecular Weight (Monoisotopic): 657.3010 | AlogP: 2.82 | #Rotatable Bonds: 21 |
| Polar Surface Area: 224.56 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.19 | CX Basic pKa: 2.18 | CX LogP: 2.69 | CX LogD: -4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.04 | Np Likeness Score: -0.21 |
| 1. (2017) Hydroxy formamide derivatives and their use, |
Source(1):
