ID: ALA2442807

Max Phase: Preclinical

Molecular Formula: C26H30N2O7

Molecular Weight: 482.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@@H](N3CCN(C)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

Standard InChI:  InChI=1S/C26H30N2O7/c1-27-4-6-28(7-5-27)24-16-11-19-18(34-13-35-19)10-15(16)22(23-17(24)12-33-26(23)30)14-8-20(31-2)25(29)21(9-14)32-3/h8-11,17,22-24,29H,4-7,12-13H2,1-3H3/t17-,22+,23-,24+/m0/s1

Standard InChI Key:  URDYEQGJQLZHHB-QQJYNPJZSA-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: 482.53

Molecular Weight (Monoisotopic): 482.2053

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 89.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.34

CX Basic pKa: 7.54

CX LogP: 1.88

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.66

Np Likeness Score: 0.87

References

1. Liu JF, Sang CY, Qin WW, Zhao J, Hui L, Ding YL, Chen SW..  (2013)  Synthesis and evaluation of the cell cycle arrest and CT DNA interaction properties of 4β-amino-4'-O-demethyl-4-deoxypodophyllotoxins.,  21  (22): [PMID:24095019] [10.1016/j.bmc.2013.09.026]

Source

Source(1):

• Scientific Literature