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ID: ALA4787667
Max Phase: Preclinical
Molecular Formula: C31H31IN8O2
Molecular Weight: 674.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(I)c2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
Standard InChI: InChI=1S/C31H31IN8O2/c1-19-3-8-23(36-31(41)21-4-5-22(25(32)15-21)17-40-13-11-39(2)12-14-40)16-26(19)42-24-9-6-20(7-10-24)28-27-29(33)34-18-35-30(27)38-37-28/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,36,41)(H3,33,34,35,37,38)
Standard InChI Key: UVASCWSKTISPPD-UHFFFAOYSA-N
Associated Targets(Human)
Epithelial discoidin domain-containing receptor 1 1050 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MDA-MB-231 73002 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: 674.55 | Molecular Weight (Monoisotopic): 674.1615 | AlogP: 5.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.29 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.84 | CX Basic pKa: 10.17 | CX LogP: 5.19 | CX LogD: 4.94 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -1.39 |
References
| 1. Dong R,Zhou X,Wang M,Li W,Zhang JY,Zheng X,Tang KX,Sun LP. (2021) Discovery of 4-amino-1H-pyrazolo[3,4-d]pyrimidin derivatives as novel discoidin domain receptor 1 (DDR1) inhibitors., 29 [PMID:33246255] [10.1016/j.bmc.2020.115876] |
Source
Source(1):