4-isopropyl Englerin A

ID: ALA4065494

PubChem CID: 137633910

Max Phase: Preclinical

Molecular Formula: C28H38O6

Molecular Weight: 470.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1CC[C@@H]2[C@@H]1[C@H](OC(=O)/C=C/c1ccccc1)[C@@]1(C(C)C)C[C@@H](OC(=O)CO)[C@]2(C)O1

Standard InChI:  InChI=1S/C28H38O6/c1-17(2)20-12-13-21-25(20)26(33-23(30)14-11-19-9-7-6-8-10-19)28(18(3)4)15-22(27(21,5)34-28)32-24(31)16-29/h6-11,14,17-18,20-22,25-26,29H,12-13,15-16H2,1-5H3/b14-11+/t20-,21+,22+,25+,26-,27+,28-/m0/s1

Standard InChI Key:  DBUNANQJITZEGC-KOEOTPNQSA-N

Molfile:  

     RDKit          2D

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 14 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4065494

   ---

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: 470.61

Molecular Weight (Monoisotopic): 470.2668

AlogP: 4.40

#Rotatable Bonds: 7

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.13

CX Basic pKa: ┄

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: 2.30

References

1. Elliott DC, Beutler JA, Parker KA..  (2017)  Importance of a 4-Alkyl Substituent for Activity in the Englerin Series.,  8  (7): [PMID:28740610] [10.1021/acsmedchemlett.7b00161]

Source

Source(1):

• Scientific Literature