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(1R,3R)-methyl 2-(2-chloroacetyl)-1-(4-(methoxycarbonyl)phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate ID: ALA4757990
Cas Number: 1219810-15-7
PubChem CID: 1750827
Max Phase: Preclinical
Molecular Formula: C23H21ClN2O5
Molecular Weight: 440.88
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
Standard InChI: InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21-/m1/s1
Standard InChI Key: TXJZRSRTYPUYRW-WIYYLYMNSA-N
Molfile:
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
26.6550 -25.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6538 -26.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3686 -26.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3668 -25.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0821 -25.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0824 -26.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8728 -26.5821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.8724 -25.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3611 -25.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1842 -25.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5249 -25.0664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.0361 -24.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2067 -24.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3728 -23.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6678 -26.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3455 -24.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8291 -25.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.8889 -22.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.1934 -23.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.6772 -24.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4970 -24.1312 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31.5300 -22.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3301 -27.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8130 -27.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6345 -27.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9708 -27.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4858 -26.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1190 -28.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7830 -29.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.9395 -28.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.4240 -29.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 9 1 0
8 5 1 0
8 9 2 0
8 13 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 6
10 15 1 6
11 16 1 0
16 17 2 0
16 20 1 0
14 18 2 0
14 19 1 0
20 21 1 0
19 22 1 0
15 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 15 1 0
25 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
M END Associated Targets(Human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 440.88Molecular Weight (Monoisotopic): 440.1139AlogP: 3.21#Rotatable Bonds: 4Polar Surface Area: 88.70Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.36CX LogD: 3.36Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.50Np Likeness Score: -0.23
References 1. Eaton JK,Furst L,Cai LL,Viswanathan VS,Schreiber SL. (2020) Structure-activity relationships of GPX4 inhibitor warheads., 30 (23.0): [PMID:32920142 ] [10.1016/j.bmcl.2020.127538 ]