Hyrtimomine D

ID: ALA5282549

Max Phase: Preclinical

Molecular Formula: C28H24N5O3S+

Molecular Weight: 510.60

Names and Identifiers

Canonical SMILES:  CSc1c(C2=C(c3c[nH]c4ccc(O)cc34)C(=O)N3c4ccc(O)cc4C4C=CN=C2C43)n(C)c[n+]1C

Standard InChI:  InChI=1S/C28H23N5O3S/c1-31-13-32(2)28(37-3)26(31)23-22(19-12-30-20-6-4-14(34)10-17(19)20)27(36)33-21-7-5-15(35)11-18(21)16-8-9-29-24(23)25(16)33/h4-13,16,25H,1-3H3,(H2-,29,30,34,35,36)/p+1

Standard InChI Key:  JGNZGZNPEOROQF-UHFFFAOYSA-O

Molfile:  

 
     RDKit          2D

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 32 33  1  0
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M  CHG  1  35   1
M  END

Alternative Forms

1. Parent:

   

   ALA5282549

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 510.60

Molecular Weight (Monoisotopic): 510.1594

AlogP: 3.86

#Rotatable Bonds: 3

Polar Surface Area: 97.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.08

CX Basic pKa: 5.03

CX LogP: -0.30

CX LogD: -0.31

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: 0.70

References

1. Dai J, Dan W, Schneider U, Wang J..  (2018)  β-Carboline alkaloid monomers and dimers: Occurrence, structural diversity, and biological activities.,  157  [PMID:30125723] [10.1016/j.ejmech.2018.08.027]

Source

Source(1):

• Scientific Literature