NA

ID: ALA4514097

PubChem CID: 155539140

Max Phase: Preclinical

Molecular Formula: C30H37N3O7

Molecular Weight: 551.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2c(Cn3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C30H37N3O7/c1-16-10-18(3)26-20(12-25(34)36-24(26)11-16)13-33-14-21(31-32-33)15-35-27-19(4)23-7-6-17(2)22-8-9-29(5)38-28(37-27)30(22,23)40-39-29/h10-12,14,17,19,22-23,27-28H,6-9,13,15H2,1-5H3/t17-,19-,22+,23+,27+,28-,29-,30-/m1/s1

Standard InChI Key:  UPGUPXLWXQKVQC-QKEVXIHXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514097

   ---

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

Calculated Properties

Molecular Weight: 551.64

Molecular Weight (Monoisotopic): 551.2632

AlogP: 4.77

#Rotatable Bonds: 5

Polar Surface Area: 107.07

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: 1.33

References

1. Zhang L, Xu Z..  (2019)  Coumarin-containing hybrids and their anticancer activities.,  181  [PMID:31404864] [10.1016/j.ejmech.2019.111587]

Source

Source(1):

• Scientific Literature