Halichonadin E

ID: ALA5274197

Chembl Id: CHEMBL5274197

Max Phase: Preclinical

Molecular Formula: C30H50N2O

Molecular Weight: 454.74

Names and Identifiers

Canonical SMILES:  C=C1CCC[C@@H]2CC[C@@H](C(C)C)[C@H](NC(=O)N[C@]3(C)CC[C@@H]4[C@H]([C@@H]5[C@H](C)CC[C@H]53)C4(C)C)[C@@H]12

Standard InChI:  InChI=1S/C30H50N2O/c1-17(2)21-13-12-20-10-8-9-18(3)24(20)27(21)31-28(33)32-30(7)16-15-23-26(29(23,5)6)25-19(4)11-14-22(25)30/h17,19-27H,3,8-16H2,1-2,4-7H3,(H2,31,32,33)/t19-,20-,21+,22-,23-,24+,25-,26-,27+,30-/m1/s1

Standard InChI Key:  WOJTUSNTQZEYDH-MCTCFBPVSA-N

Alternative Forms

1. Parent:

   

   ALA5274197

   ---

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: 454.74

Molecular Weight (Monoisotopic): 454.3923

AlogP: 7.18

#Rotatable Bonds: 3

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.89

CX LogP: 6.69

CX LogD: 6.69

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: 2.02

References

1. Zhao WY, Yan JJ, Liu TT, Gao J, Huang HL, Sun CP, Huo XK, Deng S, Zhang BJ, Ma XC..  (2020)  Natural sesquiterpenoid oligomers: A chemical perspective.,  203  [PMID:32688203] [10.1016/j.ejmech.2020.112622]

Source

Source(1):

• Scientific Literature