ID: ALA2289201

Max Phase: Preclinical

Molecular Formula: C24H24N2O3

Molecular Weight: 388.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c3c(c4ccc(OCC#N)cc4c2cc1OC)CN1CCC[C@@H]1C3

Standard InChI:  InChI=1S/C24H24N2O3/c1-27-23-12-20-18-10-15-4-3-8-26(15)14-22(18)17-6-5-16(29-9-7-25)11-19(17)21(20)13-24(23)28-2/h5-6,11-13,15H,3-4,8-10,14H2,1-2H3/t15-/m1/s1

Standard InChI Key:  ZDGNASNZJSBUHL-OAHLLOKOSA-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: 388.47

Molecular Weight (Monoisotopic): 388.1787

AlogP: 4.43

#Rotatable Bonds: 4

Polar Surface Area: 54.72

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 3.46

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -0.04

References

1. Wu M, Han G, Wang Z, Liu Y, Wang Q..  (2013)  Synthesis and antiviral activities of antofine analogues with different C-6 substituent groups.,  61  (5): [PMID:23320928] [10.1021/jf304905k]

2. Han G,Qing L,Wu M,Wang Y,Liu Y,Liu X,Wang Z,Ding J,Meng LH,Wang Q.  (2019)  Design, synthesis, and biological activity evaluation of (-)-6-O-desmethylantofine analogues as potent anti-cancer agents.,  27  (14.0): [PMID:31171403] [10.1016/j.bmc.2019.05.030]

Source

Source(1):

• Scientific Literature