Neothalfine

ID: ALA4789041

Chembl Id: CHEMBL4789041

PubChem CID: 11614390

Max Phase: Preclinical

Molecular Formula: C38H36N2O8

Molecular Weight: 648.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1ccc(cc1)Cc1nccc3c4c(c(OC)c(c13)Oc1c3c(cc(OC)c1OC)[C@H](C2)N(C)CC3)OCO4

Standard InChI:  InChI=1S/C38H36N2O8/c1-40-15-13-24-26-19-31(42-3)35(43-4)34(24)48-36-32-25(33-38(37(36)44-5)46-20-45-33)12-14-39-27(32)16-21-6-9-23(10-7-21)47-30-18-22(17-28(26)40)8-11-29(30)41-2/h6-12,14,18-19,28H,13,15-17,20H2,1-5H3/t28-/m0/s1

Standard InChI Key:  PCEQWUUFUJWIBW-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA4789041

   (25S)-13,17,18,30-tetramethoxy-24-methyl-9,11,15,32-tetraoxa-4,24-diazaoctacyclo[31.2.2.13,7.127,31.08,12.016,21.020,25.014,39]nonatriaconta-1(35),3,5,7(39),8(12),13,16(21),17,19,27(38),28,30,33,36-tetradecaene

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 648.71

Molecular Weight (Monoisotopic): 648.2472

AlogP: 7.26

#Rotatable Bonds: 4

Polar Surface Area: 89.97

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.65

CX LogP: 5.78

CX LogD: 5.34

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.20

Np Likeness Score: 1.73

References

1. Zhu YY,Jin Q,Chen SS,Jin DN,Wang ZJ,He YJ,Chen HC,Zhao YL,Zhao LX,Dai Z,Luo XD.  (2021)  Neothalfine, a potent natural anti-tumor agent against metastatic colorectal cancer and its primary mechanism.,  29  [PMID:33221063] [10.1016/j.bmc.2020.115849]

Source

Source(1):

• Scientific Literature