ID: ALA1573994
Chembl Id: CHEMBL1573994
PubChem CID: 135521560
Max Phase: Preclinical
Molecular Formula: C14H21ClN4S
Molecular Weight: 276.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCn1c(C)cc(C2=NN=C(NCC)SC2)c1C.Cl
Standard InChI: InChI=1S/C14H20N4S.ClH/c1-5-7-18-10(3)8-12(11(18)4)13-9-19-14(15-6-2)17-16-13;/h5,8H,1,6-7,9H2,2-4H3,(H,15,17);1H
Standard InChI Key: NPROGCSZXVCDKG-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: 276.41 | Molecular Weight (Monoisotopic): 276.1409 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.54 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -1.75 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
