ID: ALA2180682

Max Phase: Preclinical

Molecular Formula: C22H25NO4

Molecular Weight: 367.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1Cc2c(c3ccc(OC)cc3c3cc(OC)c(OC)cc23)C(O)C1

Standard InChI:  InChI=1S/C22H25NO4/c1-5-23-11-18-17-10-21(27-4)20(26-3)9-16(17)15-8-13(25-2)6-7-14(15)22(18)19(24)12-23/h6-10,19,24H,5,11-12H2,1-4H3

Standard InChI Key:  YDGQYKBAQLQULF-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: 367.45

Molecular Weight (Monoisotopic): 367.1784

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 51.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.00

CX LogP: 2.90

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: 0.29

References

1. Lee YZ, Yang CW, Hsu HY, Qiu YQ, Yeh TK, Chang HY, Chao YS, Lee SJ..  (2012)  Synthesis and biological evaluation of tylophorine-derived dibenzoquinolines as orally active agents: exploration of the role of tylophorine e ring on biological activity.,  55  (23): [PMID:23167614] [10.1021/jm300705j]

Source

Source(1):

• Scientific Literature