Methallenestril

ID: ALA1697842

Cas Number: 517-18-0

PubChem CID: 10599

Max Phase: Phase

Molecular Formula: C18H22O3

Molecular Weight: 286.37

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Methallenestrol | Methallenoestril | NSC-74235 | METHALLENESTRIL|Methallenestrol|Novestrine|Vallestril|517-18-0|Ercostrol|Methallenoestril|NSC-74235|3-(6-Methoxy-2-naphthyl)-2,2-dimethylpentanoic acid|CHEBI:6808|XL025389JS|Methallenoestrolum|Metalenestrilo|Methallenestril [INN]|Metalenestrilo [Spanish]|Methallenestrilum|Methallenestrilum [Latin]|2-Naphthalenepropanoic acid, beta-ethyl-6-methoxy-alpha,alpha-dimethyl- (9CI)|Metalenestrilo [INN-Spanish]|Methallenestrilum [INN-Latin]|HSDB 3358|EINECShow More⌵

Canonical SMILES:  CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)O

Standard InChI:  InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)

Standard InChI Key:  KHLJKRBMZVNZOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5625    1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4  1  1  0
  5  3  2  0
  6  5  1  0
  7 11  1  0
  8  3  1  0
  9  2  2  0
 10  7  2  0
 11  8  2  0
 12  6  2  0
 13 10  1  0
 14  2  1  0
 15 12  1  0
 16  1  1  0
 17  1  1  0
 18 13  1  0
 19  4  1  0
 20 18  1  0
 21 19  1  0
  6  7  1  0
 15 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1697842

   METHALLENESTRIL

Molecule Features

Natural Product: Yes

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: 286.37

Molecular Weight (Monoisotopic): 286.1569

AlogP: 4.45

#Rotatable Bonds: 5

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.53

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: 0.17

References

1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF..  (2008)  Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.,  18  (2): [PMID:20020916] [10.1080/15376510701857262]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. WHO Anatomical Therapeutic Chemical Classification, 

Source

Source(3):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification