Scequinadoline A

ID: ALA4550739

PubChem CID: 155554957

Max Phase: Preclinical

Molecular Formula: C27H31N5O3

Molecular Weight: 473.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC[C@@H](C[C@@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@@H]32)n2c1nc1ccccc1c2=O

Standard InChI:  InChI=1S/C27H31N5O3/c1-15(2)21-22-29-19-11-7-5-9-17(19)23(33)31(22)16(14-28-21)13-27(35)18-10-6-8-12-20(18)32-24(27)30-26(3,4)25(32)34/h5-12,15-16,21,24,28,30,35H,13-14H2,1-4H3/t16-,21+,24+,27-/m1/s1

Standard InChI Key:  LZKWHOGZWGGIPZ-KCLYJWAJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4550739

   ---

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: 473.58

Molecular Weight (Monoisotopic): 473.2427

AlogP: 2.57

#Rotatable Bonds: 3

Polar Surface Area: 99.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.92

CX Basic pKa: 6.35

CX LogP: 2.52

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: 0.80

References

1. Dighe SN, Ekwudu O, Dua K, Chellappan DK, Katavic PL, Collet TA..  (2019)  Recent update on anti-dengue drug discovery.,  176  [PMID:31128447] [10.1016/j.ejmech.2019.05.010]

Source

Source(1):

• Scientific Literature