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ID: ALA5274631
Max Phase: Preclinical
Molecular Formula: C28H30F3N5O3
Molecular Weight: 541.57
Associated Items:
Representations
Canonical SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)[C@H]2CCOC2)CCN31
Standard InChI: InChI=1S/C28H30F3N5O3/c1-15(19-4-3-5-20(25(19)29)26(30)31)32-27-21-10-23-24(11-22(21)33-16(2)34-27)39-14-18-12-35(7-8-36(18)23)28(37)17-6-9-38-13-17/h3-5,10-11,15,17-18,26H,6-9,12-14H2,1-2H3,(H,32,33,34)/t15-,17+,18-/m1/s1
Standard InChI Key: HGHGNXYWUVTGMS-BPQIPLTHSA-N
Associated Targets(Human)
MIA PaCa-2 (5949 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 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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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 541.57 | Molecular Weight (Monoisotopic): 541.2301 | AlogP: 4.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.82 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.61 | CX LogP: 3.71 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.50 | Np Likeness Score: -1.22 |
References
| 1. Zhang S, Zhang Y, Chen X, Xu J, Fang H, Li Y, Liu Y, He H.. (2022) Design and Structural Optimization of Orally Bioavailable SOS1 Inhibitors for the Treatment of KRAS-Driven Carcinoma., 65 (23.0): [PMID:36384290] [10.1021/acs.jmedchem.2c01517] |
Source
Source(1):