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ID: ALA214432
PubChem CID: 44417904
Max Phase: Preclinical
Molecular Formula: C30H34FN3O2
Molecular Weight: 487.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CC(=O)N(C)C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
Standard InChI: InChI=1S/C30H34FN3O2/c1-32(2)29(35)20-33(3)19-21-5-6-26-18-28(16-13-25(26)17-21)34(4)30(36)24-9-7-22(8-10-24)23-11-14-27(31)15-12-23/h5-12,14-15,17,28H,13,16,18-20H2,1-4H3/t28-/m0/s1
Standard InChI Key: JWTBNTCDSNQIDW-NDEPHWFRSA-N
Molfile:
RDKit 2D 36 39 0 0 1 0 0 0 0 0999 V2000 2.1000 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 -0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -0.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6583 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -1.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -3.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0833 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -3.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -4.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 -4.4083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9375 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 1 0 4 2 1 1 5 7 1 0 6 5 2 0 7 4 1 0 8 1 1 0 9 12 1 0 10 3 1 0 11 1 2 0 12 27 1 0 13 23 1 0 14 6 1 0 15 13 1 0 16 3 2 0 17 4 1 0 18 29 1 0 19 17 1 0 20 5 1 0 21 8 2 0 22 8 1 0 23 22 2 0 24 21 1 0 25 15 1 0 26 15 2 0 27 18 1 0 28 31 1 0 29 20 2 0 30 26 1 0 31 25 2 0 32 28 1 0 33 2 1 0 34 10 1 0 35 10 1 0 36 12 1 0 13 24 2 0 19 6 1 0 14 18 2 0 28 30 2 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Molecular Weight: 487.62 | Molecular Weight (Monoisotopic): 487.2635 | AlogP: 4.64 | #Rotatable Bonds: 7 |
Polar Surface Area: 43.86 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.20 | CX LogP: 4.68 | CX LogD: 4.47 |
Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: -1.23 |
1. Meyers KM, Kim N, Méndez-Andino JL, Hu XE, Mumin RN, Klopfenstein SR, Wos JA, Mitchell MC, Paris JL, Ackley DC, Holbert JK, Mittelstadt SW, Reizes O.. (2007) Aminomethyl tetrahydronaphthalene biphenyl carboxamide MCH-R1 antagonists--Increasing selectivity over hERG., 17 (3): [PMID:17107791] [10.1016/j.bmcl.2006.10.053] |
2. Helal MA, Chittiboyina AG, Avery MA.. (2019) Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening., 29 (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741] |
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