Halichonadin K

ID: ALA5286189

Chembl Id: CHEMBL5286189

Max Phase: Preclinical

Molecular Formula: C42H69N3O5

Molecular Weight: 696.03

Names and Identifiers

Canonical SMILES:  C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](NC(=O)[C@H]3C[C@H](O)C[C@@H](C(=O)N[C@H]4[C@H](C(C)C)CC[C@@]5(C)CCCC(=C)[C@]45C)N3CCC(=O)OC)[C@@H]12

Standard InChI:  InChI=1S/C42H69N3O5/c1-25(2)30-15-20-40(7)18-11-13-27(5)35(40)36(30)43-38(48)32-23-29(46)24-33(45(32)22-17-34(47)50-10)39(49)44-37-31(26(3)4)16-21-41(8)19-12-14-28(6)42(37,41)9/h25-26,29-33,35-37,46H,5-6,11-24H2,1-4,7-10H3,(H,43,48)(H,44,49)/t29-,30-,31-,32+,33-,35+,36-,37-,40+,41+,42+/m0/s1

Standard InChI Key:  QPDNPKRBXQRJAS-MVHHGRTPSA-N

Alternative Forms

1. Parent:

   

   ALA5286189

   ---

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: 696.03

Molecular Weight (Monoisotopic): 695.5237

AlogP: 6.96

#Rotatable Bonds: 9

Polar Surface Area: 107.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.68

CX LogP: 6.39

CX LogD: 6.38

Aromatic Rings: 0

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: 1.18

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