ID: ALA482024

Max Phase: Preclinical

Molecular Formula: C26H40ClN5

Molecular Weight: 422.64

Molecule Type: Small molecule

Representations

Synonyms (1): (+)-Agelasine D
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21.[Cl-]

Standard InChI:  InChI=1S/C26H40N5.ClH/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5;/h12,16-17,20-21H,2,7-11,13-15H2,1,3-6H3,(H2,27,28,29);1H/q+1;/p-1/b18-12+;/t20-,21-,26+;/m0./s1

Standard InChI Key:  VKMLEXNPDUMVEC-MGBJCNELSA-M

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: 422.64

Molecular Weight (Monoisotopic): 422.3278

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 60.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.47

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: 2.66

References

1. Vik A, Hedner E, Charnock C, Samuelsen O, Larsson R, Gundersen LL, Bohlin L..  (2006)  (+)-agelasine D: improved synthesis and evaluation of antibacterial and cytotoxic activities.,  69  (3): [PMID:16562840] [10.1021/np050424c]

Source

Source(1):

• Scientific Literature