ID: ALA1989903

Max Phase: Preclinical

Molecular Formula: C30H45NO3

Molecular Weight: 467.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)CN([C@@H](C)[C@H]1CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C)CO2

Standard InChI:  InChI=1S/C30H45NO3/c1-19(31-17-20-15-23(33-4)6-10-28(20)34-18-31)25-8-9-26-24-7-5-21-16-22(32)11-13-29(21,2)27(24)12-14-30(25,26)3/h6,10,15,19,21-22,24-27,32H,5,7-9,11-14,16-18H2,1-4H3/t19-,21-,22-,24-,25+,26-,27-,29-,30+/m0/s1

Standard InChI Key:  JVEDHWWWBFCUKI-SPEGKSIMSA-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: 467.69

Molecular Weight (Monoisotopic): 467.3399

AlogP: 6.26

#Rotatable Bonds: 3

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.58

CX LogP: 5.84

CX LogD: 5.78

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: 1.09

References

1. PubChem BioAssay data set, 

2. Day HA, Pavlou P, Waller ZA..  (2014)  i-Motif DNA: structure, stability and targeting with ligands.,  22  (16): [PMID:24957878] [10.1016/j.bmc.2014.05.047]

3. Kendrick S, Muranyi A, Gokhale V, Hurley LH, Rimsza LM..  (2017)  Simultaneous Drug Targeting of the Promoter MYC G-Quadruplex and BCL2 i-Motif in Diffuse Large B-Cell Lymphoma Delays Tumor Growth.,  60  (15): [PMID:28605593] [10.1021/acs.jmedchem.7b00298]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays