ID: ALA4083202

Max Phase: Preclinical

Molecular Formula: C21H26O5

Molecular Weight: 358.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O

Standard InChI:  InChI=1S/C21H26O5/c1-5-6-16-12-21(20(11-17(16)22)25-13-26-21)14(2)9-15-7-8-18(23-3)19(10-15)24-4/h5,7-8,10-11,14,16H,1,6,9,12-13H2,2-4H3/t14-,16-,21+/m0/s1

Standard InChI Key:  BHTLRQBVGVBCSE-WDUKFBBWSA-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: 358.43

Molecular Weight (Monoisotopic): 358.1780

AlogP: 3.67

#Rotatable Bonds: 7

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: 1.35

References

1. Williams RB, Martin SM, Lawrence JA, Norman VL, O'Neil-Johnson M, Eldridge GR, Starks CM..  (2017)  Isolation and Identification of the Novel Tubulin Polymerization Inhibitor Bifidenone.,  80  (3): [PMID:28335606] [10.1021/acs.jnatprod.6b00893]

2. Huang Z, Williams RB, Martin SM, Lawrence JA, Norman VL, O'Neil-Johnson M, Harding J, Mangette JE, Liu S, Guzzo PR, Starks CM, Eldridge GR..  (2018)  Bifidenone: Structure-Activity Relationship and Advanced Preclinical Candidate.,  61  (15): [PMID:29995409] [10.1021/acs.jmedchem.7b01644]

Source

Source(1):

• Scientific Literature