ID: ALA487612

Max Phase: Preclinical

Molecular Formula: C16H18O4

Molecular Weight: 274.32

Molecule Type: Small molecule

Representations

Synonyms (1): Combretastatin B-4
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(CCc2ccc(O)c(O)c2)cc(OC)c1

Standard InChI:  InChI=1S/C16H18O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h5-10,17-18H,3-4H2,1-2H3

Standard InChI Key:  PBRZRNRAYCSTKB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 274.32

Molecular Weight (Monoisotopic): 274.1205

AlogP: 2.90

#Rotatable Bonds: 5

Polar Surface Area: 58.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.58

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.82

Np Likeness Score: 0.55

References

1. Pettit GR, Singh SB, Schmidt JM, Niven ML, Hamel E, Lin CM..  (1988)  Isolation, structure, synthesis, and antimitotic properties of combretastatins B-3 and B-4 from Combretum caffrum.,  51  (3): [PMID:3404149] [10.1021/np50057a011]

2. He L, Su Q, Bai L, Li M, Liu J, Liu X, Zhang C, Jiang Z, He J, Shi J, Huang S, Guo L..  (2020)  Recent research progress on natural small molecule bibenzyls and its derivatives in Dendrobium species.,  204  [PMID:32711292] [10.1016/j.ejmech.2020.112530]

Source

Source(1):

• Scientific Literature