Halichonadin G

ID: ALA5269069

Chembl Id: CHEMBL5269069

Max Phase: Preclinical

Molecular Formula: C33H54N2O3

Molecular Weight: 526.81

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H54N2O3/c1-20(2)24-13-17-32(7)15-9-11-22(5)27(32)29(24)34-31(38)35(19-26(36)37)30-25(21(3)4)14-18-33(8)16-10-12-23(6)28(30)33/h20-21,24-25,27-30H,5-6,9-19H2,1-4,7-8H3,(H,34,38)(H,36,37)/t24-,25-,27+,28+,29-,30-,32+,33+/m0/s1

Standard InChI Key:  YNBGEGKIGAIJFJ-YXKYLFTCSA-N

Alternative Forms

1. Parent:

   

   ALA5269069

   ---

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: 526.81

Molecular Weight (Monoisotopic): 526.4134

AlogP: 7.68

#Rotatable Bonds: 6

Polar Surface Area: 69.64

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.49

CX Basic pKa: 0.61

CX LogP: 7.21

CX LogD: 4.39

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: 0.88

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