Halichonadin I

ID: ALA5273132

Chembl Id: CHEMBL5273132

Max Phase: Preclinical

Molecular Formula: C31H52N2O

Molecular Weight: 468.77

Names and Identifiers

Canonical SMILES:  C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](NC(=O)NC(C)(C)[C@@H]3C=C4[C@@H](C)CCC[C@]4(C)CC3)[C@@H]12

Standard InChI:  InChI=1S/C31H52N2O/c1-20(2)24-14-18-31(8)16-10-12-22(4)26(31)27(24)32-28(34)33-29(5,6)23-13-17-30(7)15-9-11-21(3)25(30)19-23/h19-21,23-24,26-27H,4,9-18H2,1-3,5-8H3,(H2,32,33,34)/t21-,23-,24-,26+,27-,30+,31+/m0/s1

Standard InChI Key:  KUQPDGDACXQVLO-SFPXLYJKSA-N

Alternative Forms

1. Parent:

   

   ALA5273132

   ---

Molecule Features

Natural Product: Yes

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: 468.77

Molecular Weight (Monoisotopic): 468.4080

AlogP: 8.02

#Rotatable Bonds: 4

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: 0.59

CX LogP: 7.29

CX LogD: 7.29

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: 1.94

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