ID: ALA4469398

Max Phase: Preclinical

Molecular Formula: C30H32N2O7

Molecular Weight: 532.59

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)c2)c(OC)c1

Standard InChI:  InChI=1S/C30H32N2O7/c1-36-23-18-25(34)29(28(19-23)39-4)24(33)10-8-20-6-5-7-22(16-20)31-12-14-32(15-13-31)30(35)21-9-11-26(37-2)27(17-21)38-3/h5-11,16-19,34H,12-15H2,1-4H3/b10-8+

Standard InChI Key:  FNBUOQUSLRXLDX-CSKARUKUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 532.59

Molecular Weight (Monoisotopic): 532.2210

AlogP: 4.29

#Rotatable Bonds: 9

Polar Surface Area: 97.77

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.19

CX Basic pKa: 3.20

CX LogP: 4.64

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -0.35

References

1. Yin H, Dong J, Cai Y, Shi X, Wang H, Liu G, Tang Y, Liu J, Ma L..  (2019)  Design, synthesis and biological evaluation of chalcones as reversers of P-glycoprotein-mediated multidrug resistance.,  180  [PMID:31325783] [10.1016/j.ejmech.2019.05.053]

Source

Source(1):

• Scientific Literature