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1-(tert-butylamino)-3-(9H-carbazol-9-yl)propan-2-ol
ID: ALA4522703
Cas Number: 104118-94-7
PubChem CID: 2802119
Max Phase: Preclinical
Molecular Formula: C19H24N2O
Molecular Weight: 296.41
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)NCC(O)Cn1c2ccccc2c2ccccc21
Standard InChI: InChI=1S/C19H24N2O/c1-19(2,3)20-12-14(22)13-21-17-10-6-4-8-15(17)16-9-5-7-11-18(16)21/h4-11,14,20,22H,12-13H2,1-3H3
Standard InChI Key: JNCYAVIHRADDCI-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
16.7060 -4.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9614 -3.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9422 -3.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6447 -2.5803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6254 -1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2843 -4.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2769 -5.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6032 -5.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8525 -6.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2931 -6.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4886 -6.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2435 -6.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7987 -5.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6783 -6.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9370 -5.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7463 -5.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2928 -6.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0299 -6.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2206 -7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3300 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4119 -0.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8285 -1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
2 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
8 13 1 0
9 14 1 0
14 15 2 0
7 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
14 19 1 0
5 20 1 0
5 21 1 0
5 22 1 0
M END
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 296.41 | Molecular Weight (Monoisotopic): 296.1889 | AlogP: 3.54 | #Rotatable Bonds: 4 |
Polar Surface Area: 37.19 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 10.03 | CX LogP: 3.37 | CX LogD: 0.84 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.56 |
References
1. Wang T, Mäser P, Picard D.. (2016) Inhibition of Plasmodium falciparum Hsp90 Contributes to the Antimalarial Activities of Aminoalcohol-carbazoles., 59 (13): [PMID:27312008] [10.1021/acs.jmedchem.6b00591] |