4,4'-(hydroxy(phenyl)methylene)dinaphthalen-1-ol

ID: ALA1939838

Cas Number: 6948-88-5

PubChem CID: 81382

Product Number: B304419, Order Now?

Max Phase: Preclinical

Molecular Formula: C27H20O3

Molecular Weight: 392.45

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-68055 | 6948-88-5|BIS(4-HYDROXY-1-NAPHTHYL)PHENYLMETHANOL|4-Hydroxy-alpha-(4-hydroxynaphthyl)-alpha-phenylnaphthalene-1-methanol|4,4'-(hydroxy(phenyl)methylene)bis(naphthalen-1-ol)|4-[hydroxy-(4-hydroxynaphthalen-1-yl)-phenylmethyl]naphthalen-1-ol|NSC-68055|4-Hydroxy-alpha-(4-hydroxy-1-naphthalenyl)-alpha-phenyl-1-naphthalenemethanol|NSC68055|EINECS 230-116-9|ML28JT9G5N|BIS-(4-HYDROXY-1-NAPHTHYL)PHENYLMETHANOL|SCHEMBL895369|4-Methoxy-2-hydroxyacetophenone|CHEMBL1939838|Alpha-naphtholbenzein,Show More⌵

Canonical SMILES:  Oc1ccc(C(O)(c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc12

Standard InChI:  InChI=1S/C27H20O3/c28-25-16-14-23(19-10-4-6-12-21(19)25)27(30,18-8-2-1-3-9-18)24-15-17-26(29)22-13-7-5-11-20(22)24/h1-17,28-30H

Standard InChI Key:  OUYLDJXFDLBCTQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.5246  -25.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493  -25.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441  -25.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1939838

   Bis-(4-hydroxy-1-naphthyl)phenylmethanol

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: 392.45

Molecular Weight (Monoisotopic): 392.1412

AlogP: 5.69

#Rotatable Bonds: 3

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.75

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 5.99

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: 0.10

References

1. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J..  (2011)  Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening.,  21  (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094]

Source

Source(1):

• Scientific Literature