ID: ALA4779189

Max Phase: Preclinical

Molecular Formula: C30H33NO2

Molecular Weight: 439.60

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(C)c4c(c32)C=CC(C)(C)O4)cc1

Standard InChI:  InChI=1S/C30H33NO2/c1-19-16-25-24-17-21(29(2,3)4)10-13-26(24)31(18-20-8-11-22(32-7)12-9-20)27(25)23-14-15-30(5,6)33-28(19)23/h8-17H,18H2,1-7H3

Standard InChI Key:  CYHYKISWPFQGRT-UHFFFAOYSA-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: 439.60

Molecular Weight (Monoisotopic): 439.2511

AlogP: 7.64

#Rotatable Bonds: 3

Polar Surface Area: 23.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.84

CX LogD: 7.84

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 0.47

References

1. Liu K,Zang Y,Shen C,Li C,Ma J,Yang J,Sun X,Chen X,Wang N,Zhang D.  (2021)  Synthesis and biological evaluation of pyranocarbazole derivatives as Anti-tumor agents.,  33  [PMID:33316408] [10.1016/j.bmcl.2020.127739]

Source

Source(1):

• Scientific Literature