ID: ALA4798814

Max Phase: Preclinical

Molecular Formula: C30H33NO2

Molecular Weight: 439.60

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(CO)c4c(c32)C=CC(C)(C)O4)c1

Standard InChI:  InChI=1S/C30H33NO2/c1-19-8-7-9-20(14-19)17-31-26-11-10-22(29(2,3)4)16-24(26)25-15-21(18-32)28-23(27(25)31)12-13-30(5,6)33-28/h7-16,32H,17-18H2,1-6H3

Standard InChI Key:  DBRVYWZWAJLLQJ-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: 7.13

#Rotatable Bonds: 3

Polar Surface Area: 34.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.23

CX LogD: 7.23

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: 0.42

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