(4S,5R)-4-(((5-Ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfonyl)methyl)-1-isopropylspiro[4.5]deca-1,6-dien-8-one

ID: ALA3763512

PubChem CID: 127042099

Max Phase: Preclinical

Molecular Formula: C25H28N4O3S

Molecular Weight: 464.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c2ccccc2c2nnc(S(=O)(=O)C[C@H]3CC=C(C(C)C)[C@]34C=CC(=O)CC4)nc21

Standard InChI:  InChI=1S/C25H28N4O3S/c1-4-29-21-8-6-5-7-19(21)22-23(29)26-24(28-27-22)33(31,32)15-17-9-10-20(16(2)3)25(17)13-11-18(30)12-14-25/h5-8,10-11,13,16-17H,4,9,12,14-15H2,1-3H3/t17-,25+/m1/s1

Standard InChI Key:  RKGQHJZGORQTQB-NSYGIPOTSA-N

Molfile:  

     RDKit          2D

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    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 32  2  0
 16 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3763512

   ---

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

Calculated Properties

Molecular Weight: 464.59

Molecular Weight (Monoisotopic): 464.1882

AlogP: 4.28

#Rotatable Bonds: 5

Polar Surface Area: 94.81

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: 0.19

References

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature