ID: ALA4168742

Max Phase: Preclinical

Molecular Formula: C22H25NO

Molecular Weight: 319.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c([nH]c3ccc(C(C)(C)C)cc32)c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C22H25NO/c1-13-11-17-16-12-14(21(2,3)4)7-8-18(16)23-19(17)15-9-10-22(5,6)24-20(13)15/h7-12,23H,1-6H3

Standard InChI Key:  MUAJUMORGKXYEH-UHFFFAOYSA-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: 319.45

Molecular Weight (Monoisotopic): 319.1936

AlogP: 6.11

#Rotatable Bonds: 0

Polar Surface Area: 25.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: 1.34

References

1. Zang Y, Song X, Li C, Ma J, Chu S, Liu D, Ren Q, Li Y, Chen N, Zhang D..  (2018)  Pyrano[3,2-a]carbazole alkaloids as effective agents against ischemic stroke in vitro and in vivo.,  143  [PMID:29202406] [10.1016/j.ejmech.2017.11.084]

2. 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