ID: ALA193700

Max Phase: Preclinical

Molecular Formula: C21H19NO6

Molecular Weight: 381.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)[C@@]1(C)C(=O)c3cc4c(cc3[C@H]1N(C)C2=O)OCO4

Standard InChI:  InChI=1S/C21H19NO6/c1-21-13-8-15(26-4)14(25-3)7-12(13)20(24)22(2)18(21)10-5-16-17(28-9-27-16)6-11(10)19(21)23/h5-8,18H,9H2,1-4H3/t18-,21-/m1/s1

Standard InChI Key:  YDHMVJMARJXLAH-WIYYLYMNSA-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: 381.38

Molecular Weight (Monoisotopic): 381.1212

AlogP: 2.71

#Rotatable Bonds: 2

Polar Surface Area: 74.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

Np Likeness Score: 0.81

References

1. Xiao X, Miao ZH, Antony S, Pommier Y, Cushman M..  (2005)  Dihydroindenoisoquinolines function as prodrugs of indenoisoquinolines.,  15  (11): [PMID:15911256] [10.1016/j.bmcl.2005.03.101]

Source

Source(1):

• Scientific Literature