(1R,3R)-methyl 1-(4-(methoxycarbonyl)phenyl)-2-(5-methyl-4-nitroisoxazole-3-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

ID: ALA4780613

PubChem CID: 162663312

Max Phase: Preclinical

Molecular Formula: C26H22N4O8

Molecular Weight: 518.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)c2noc(C)c2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C26H22N4O8/c1-13-22(30(34)35)21(28-38-13)24(31)29-19(26(33)37-3)12-17-16-6-4-5-7-18(16)27-20(17)23(29)14-8-10-15(11-9-14)25(32)36-2/h4-11,19,23,27H,12H2,1-3H3/t19-,23-/m1/s1

Standard InChI Key:  DVJHBYSSZLZVAO-AUSIDOKSSA-N

Molfile:  

 
     RDKit          2D

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M  CHG  2  25   1  27  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4780613

   ---

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

Calculated Properties

Molecular Weight: 518.48

Molecular Weight (Monoisotopic): 518.1438

AlogP: 3.49

#Rotatable Bonds: 5

Polar Surface Area: 157.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.65

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]

Source

Source(1):

• Scientific Literature