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ID: ALA4782111
Max Phase: Preclinical
Molecular Formula: C27H28F2N6O3
Molecular Weight: 522.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1CCN(CC2CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
Standard InChI: InChI=1S/C27H28F2N6O3/c28-17-4-5-18(20(29)12-17)23-13-22(34-38-23)25(37)32-21-6-11-35(14-16-2-3-16)15-19(21)24(36)33-27(7-8-27)26-30-9-1-10-31-26/h1,4-5,9-10,12-13,16,19,21H,2-3,6-8,11,14-15H2,(H,32,37)(H,33,36)/t19-,21-/m0/s1
Standard InChI Key: IIDSHAJKXPUYSL-FPOVZHCZSA-N
Associated Targets(Human)
ACKR3 Tchem C-X-C chemokine receptor type 7 (1102 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
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Associated Targets(non-human)
ACKR3 Atypical chemokine receptor 3 (1 Activities)
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Ackr3 Atypical chemokine receptor 3 (1 Activities)
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Ackr3 Atypical chemokine receptor 3 (4 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: 522.56 | Molecular Weight (Monoisotopic): 522.2191 | AlogP: 3.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.25 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.92 | CX Basic pKa: 8.87 | CX LogP: 2.24 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.47 | Np Likeness Score: -1.64 |
References
| 1. Richard-Bildstein S,Aissaoui H,Pothier J,Schäfer G,Gnerre C,Lindenberg E,Lehembre F,Pouzol L,Guerry P. (2020) Discovery of the Potent, Selective, Orally Available CXCR7 Antagonist ACT-1004-1239., 63 (24): [PMID:33314938] [10.1021/acs.jmedchem.0c01588] |
| 2. (2021) Crystalline forms of the cxcr7 receptor antagonist (3s,4s)-1-cyclopropylmethyl-4-{[5-(2,4-difluoro-phenyl)-isoxazole-3-carbonyl]-amino}-piperidine-3-carboxylic acid (1-pyrimidin-2-yl-cyclopropyl)-amide, |
Source
Source(2):