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ID: ALA4113470
Max Phase: Preclinical
Molecular Formula: C29H29ClN4O8
Molecular Weight: 597.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1ccc(C[C@@H](NC(=O)Cc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc2Cl)C(=O)O)cc1)C(=O)O
Standard InChI: InChI=1S/C29H29ClN4O8/c1-29(2,27(39)40)42-20-10-3-16(4-11-20)13-23(25(36)37)34-24(35)14-18-7-12-21(15-22(18)30)41-26(38)17-5-8-19(9-6-17)33-28(31)32/h3-12,15,23H,13-14H2,1-2H3,(H,34,35)(H,36,37)(H,39,40)(H4,31,32,33)/t23-/m1/s1
Standard InChI Key: QTHYYFNVNGQYDW-HSZRJFAPSA-N
Associated Targets(Human)
Trypsin I 2306 Activities
Trypsin 2137 Activities
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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 |
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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: 597.02 | Molecular Weight (Monoisotopic): 596.1674 | AlogP: 3.46 | #Rotatable Bonds: 12 |
| Polar Surface Area: 201.13 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.20 | CX Basic pKa: 8.39 | CX LogP: 2.39 | CX LogD: -0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.08 | Np Likeness Score: -0.53 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):