5,7,12,13-Tetraoxo-5,7,12,13-tetrahydrodinaphtho[2,3-b:2',3'-d]thiophen-2-ylbutylcarbamate

ID: ALA4476574

PubChem CID: 155538151

Max Phase: Preclinical

Molecular Formula: C25H17NO6S

Molecular Weight: 459.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCNC(=O)Oc1ccc2c(=O)c3sc4c(=O)c5ccccc5c(=O)c4c3c(=O)c2c1

Standard InChI:  InChI=1S/C25H17NO6S/c1-2-3-10-26-25(31)32-12-8-9-15-16(11-12)20(28)18-17-19(27)13-6-4-5-7-14(13)21(29)23(17)33-24(18)22(15)30/h4-9,11H,2-3,10H2,1H3,(H,26,31)

Standard InChI Key:  OLJQKFKCUGKGIW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   15.7650   -9.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0253  -10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9669   -7.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7688   -7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3061   -7.3218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0334   -8.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4472   -7.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9845   -6.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0
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 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476574

   ---

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: 459.48

Molecular Weight (Monoisotopic): 459.0777

AlogP: 3.57

#Rotatable Bonds: 4

Polar Surface Area: 106.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.24

References

1. Hammons JC, Trzoss L, Jimenez PC, Hirata AS, Costa-Lotufo LV, La Clair JJ, Fenical W..  (2019)  Advance of Seriniquinone Analogues as Melanoma Agents.,  10  (2): [PMID:30783501] [10.1021/acsmedchemlett.8b00391]

Source

Source(1):

• Scientific Literature