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6-(1H-3-indolyl)indolo[1,2-c]quinazoline
ID: ALA1088142
PubChem CID: 135883365
Max Phase: Preclinical
Molecular Formula: C23H15N3
Molecular Weight: 333.39
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: c1ccc2c(c1)cc1c3ccccc3nc(-c3c[nH]c4ccccc34)n21
Standard InChI: InChI=1S/C23H15N3/c1-6-12-21-15(7-1)13-22-17-9-3-5-11-20(17)25-23(26(21)22)18-14-24-19-10-4-2-8-16(18)19/h1-14,24H
Standard InChI Key: BAGMTHDEESQWFU-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 31 0 0 0 0 0 0 0 0999 V2000
4.5186 -0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5942 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1886 0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7020 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9386 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0185 -1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2521 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8294 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2377 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0686 -2.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0787 -0.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4878 -1.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3111 -1.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7263 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3121 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4902 0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7485 -2.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3270 -3.9913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9966 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6615 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9226 -2.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3787 -2.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5736 -2.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3152 -3.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 -3.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
12 13 2 0
3 7 2 0
13 14 1 0
5 6 1 0
14 15 2 0
7 9 1 0
15 16 1 0
8 5 2 0
16 17 2 0
17 12 1 0
1 2 2 0
10 18 1 0
6 4 2 0
8 9 1 0
18 22 1 0
21 19 1 0
19 20 1 0
20 18 2 0
4 1 1 0
9 10 1 0
21 22 2 0
6 7 1 0
22 23 1 0
10 11 2 0
23 24 2 0
11 13 1 0
24 25 1 0
12 8 1 0
25 26 2 0
26 21 1 0
M END
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 333.39 | Molecular Weight (Monoisotopic): 333.1266 | AlogP: 5.79 | #Rotatable Bonds: 1 |
Polar Surface Area: 33.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 0.62 | CX LogP: 4.93 | CX LogD: 4.93 |
Aromatic Rings: 6 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -0.47 |
References
1. Rohini R, Muralidhar Reddy P, Shanker K, Hu A, Ravinder V.. (2010) Antimicrobial study of newly synthesized 6-substituted indolo[1,2-c]quinazolines., 45 (3): [PMID:20005020] [10.1016/j.ejmech.2009.11.038] |