ID: ALA4476236

Max Phase: Preclinical

Molecular Formula: C18H21NO7

Molecular Weight: 363.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)[C@H]3O

Standard InChI:  InChI=1S/C18H21NO7/c1-3-4-19-8-5-9(20)11-12(14(8)22)13(21)7-6-18(2,26)17(25)16(24)10(7)15(11)23/h5,16-17,19,21,23-26H,3-4,6H2,1-2H3/t16-,17+,18-/m0/s1

Standard InChI Key:  HBFUROWYLMQADI-KSZLIROESA-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: 363.37

Molecular Weight (Monoisotopic): 363.1318

AlogP: 0.06

#Rotatable Bonds: 3

Polar Surface Area: 147.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.63

CX Basic pKa:

CX LogP: 0.70

CX LogD: 0.67

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: 2.16

References

1. Klein-Júnior LC, Corrêa R, Vander Heyden Y, Cechinel Filho V..  (2019)  All that glitters is not gold: Panning cytotoxic natural products and derivatives with a fused tricyclic backbone by the estimation of their leadlikeness for cancer treatment.,  166  [PMID:30684866] [10.1016/j.ejmech.2019.01.028]

2. Hou XM, Wang CY, Gerwick WH, Shao CL..  (2019)  Marine natural products as potential anti-tubercular agents.,  165  [PMID:30685527] [10.1016/j.ejmech.2019.01.026]

Source

Source(1):

• Scientific Literature