ID: ALA1818864

Max Phase: Preclinical

Molecular Formula: C19H17Br2NO3

Molecular Weight: 467.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2[nH]c3c4c(c(C=O)cc3c2cc1Br)OC(C)(C)C(Br)C4

Standard InChI:  InChI=1S/C19H17Br2NO3/c1-19(2)16(21)6-12-17-11(4-9(8-23)18(12)25-19)10-5-13(20)15(24-3)7-14(10)22-17/h4-5,7-8,16,22H,6H2,1-3H3

Standard InChI Key:  BBAKSUBITWVQPC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 467.16

Molecular Weight (Monoisotopic): 464.9575

AlogP: 5.38

#Rotatable Bonds: 2

Polar Surface Area: 51.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: 1.29

References

1. Thongthoom T, Promsuwan P, Yenjai C..  (2011)  Synthesis and cytotoxic activity of the heptaphylline and 7-methoxyheptaphylline series.,  46  (9): [PMID:21641693] [10.1016/j.ejmech.2011.05.041]

Source

Source(1):

• Scientific Literature