2,6-Dibromo-4-[2-(3-bromo-4-hydroxy-phenyl)-1-ethyl-6-hydroxy-1-methyl-hexyl]-phenol

ID: ALA38676

Chembl Id: CHEMBL38676

PubChem CID: 73349780

Max Phase: Preclinical

Molecular Formula: C21H25Br3O3

Molecular Weight: 565.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@](C)(c1cc(Br)c(O)c(Br)c1)[C@H](CCCCO)c1ccc(O)c(Br)c1

Standard InChI:  InChI=1S/C21H25Br3O3/c1-3-21(2,14-11-17(23)20(27)18(24)12-14)15(6-4-5-9-25)13-7-8-19(26)16(22)10-13/h7-8,10-12,15,25-27H,3-6,9H2,1-2H3/t15-,21+/m1/s1

Standard InChI Key:  GKYMIMICPDQPRZ-VFNWGFHPSA-N

Alternative Forms

1. Parent:

   

   ALA38676

   2,6-dibromo-4-[(3R,4R)-4-(3-bromo-4-hydroxyphenyl)-8-hydroxy-3-methyloctan-3-yl]phenol

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: 565.14

Molecular Weight (Monoisotopic): 561.9354

AlogP: 7.00

#Rotatable Bonds: 8

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.98

CX Basic pKa: ┄

CX LogP: 7.42

CX LogD: 6.84

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: 0.45

References

1. Köhle H, Krohn K, Leclercq G..  (1989)  Hexestrol-linked cytotoxic agents: synthesis and binding affinity for estrogen receptors.,  32  (7): [PMID:2544725] [10.1021/jm00127a023]

Source

Source(1):

• Scientific Literature