ID: ALA1517227
Chembl Id: CHEMBL1517227
PubChem CID: 20868233
Max Phase: Preclinical
Molecular Formula: C29H29N5O4
Molecular Weight: 511.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
Standard InChI: InChI=1S/C29H29N5O4/c1-2-31-9-11-33(12-10-31)22-18-21(32-13-15-34(16-14-32)29(36)23-8-5-17-37-23)24-25-26(22)30-38-28(25)20-7-4-3-6-19(20)27(24)35/h3-8,17-18H,2,9-16H2,1H3
Standard InChI Key: BHTFCORULPGTNO-UHFFFAOYSA-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 |
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| Molecular Weight: 511.58 | Molecular Weight (Monoisotopic): 511.2220 | AlogP: 3.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.22 | CX LogP: 3.17 | CX LogD: 2.96 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.24 |
| 1. PubChem BioAssay data set, |
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