ID: ALA518448

Max Phase: Preclinical

Molecular Formula: C30H47N5O

Molecular Weight: 493.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/Cn1c[n+](C)c2nc[n-]/c(=N\OC(C)(C)C)c21

Standard InChI:  InChI=1S/C30H47N5O/c1-21(11-13-23-22(2)12-14-24-29(6,7)16-10-17-30(23,24)8)15-18-35-20-34(9)27-25(35)26(31-19-32-27)33-36-28(3,4)5/h15,19-20,23-24H,2,10-14,16-18H2,1,3-9H3/b21-15+/t23-,24-,30+/m0/s1

Standard InChI Key:  BKBMJYYFGJXLMV-JHLXXSCWSA-N

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: 493.74

Molecular Weight (Monoisotopic): 493.3781

AlogP: 5.97

#Rotatable Bonds: 6

Polar Surface Area: 57.39

Molecular Species: ACID

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.23

CX Basic pKa: 1.49

CX LogP: 2.52

CX LogD: 1.68

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: 2.20

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