| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA116666
Max Phase: Preclinical
Molecular Formula: C17H23Cl2N7O3
Molecular Weight: 407.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCl)cn2C)cc1C(=O)NCCC(=N)N
Standard InChI: InChI=1S/C17H22ClN7O3.ClH/c1-24-9-11(6-12(24)16(27)21-4-3-14(19)20)23-17(28)13-5-10(8-25(13)2)22-15(26)7-18;/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,21,27)(H,22,26)(H,23,28);1H
Standard InChI Key: VNABEYSSTJJQGT-UHFFFAOYSA-N
Associated Targets(Human)
MOLT-4F 93 Activities
Raji 5516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NAMALVA 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
L1210 27553 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FM3A 1296 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
P388 20296 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human alphaherpesvirus 1 11089 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Human alphaherpesvirus 2 4932 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vaccinia virus 4609 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vesicular stomatitis virus 4460 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Coxsackievirus B4 2249 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Poliovirus 1 1274 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
unidentified influenza virus 265 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mammalian orthoreovirus 1 1523 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sindbis virus 1599 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Semliki Forest virus 705 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 407.86 | Molecular Weight (Monoisotopic): 407.1473 | AlogP: 0.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 147.03 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 12.45 | CX LogP: -1.01 | CX LogD: -3.08 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: -0.88 |
References
| 1. Krowicki K, Balzarini J, De Clercq E, Newman RA, Lown JW.. (1988) Novel DNA groove binding alkylators: design, synthesis, and biological evaluation., 31 (2): [PMID:2828620] [10.1021/jm00397a012] |
Source
Source(1):