NA

ID: ALA4173638

Chembl Id: CHEMBL4173638

PubChem CID: 145951643

Max Phase: Preclinical

Molecular Formula: C39H59N3O8S

Molecular Weight: 729.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@H]2C3=C(CC[C@H]4C(C)(C)CCC[C@]34C)C[C@@H]1[C@@H]2OC(=O)CCOCCOCCOCCCNC(=O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

Standard InChI:  InChI=1S/C39H59N3O8S/c1-24-26-22-25-10-11-29-38(2,3)13-6-14-39(29,4)33(25)32(35(24)45)36(26)50-31(44)12-17-48-19-21-49-20-18-47-16-7-15-40-30(43)9-5-8-28-34-27(23-51-28)41-37(46)42-34/h26-29,32,34,36H,1,5-23H2,2-4H3,(H,40,43)(H2,41,42,46)/t26-,27-,28-,29-,32+,34-,36-,39-/m0/s1

Standard InChI Key:  WKPWZZQRGDTWTN-DQXGFVRASA-N

Alternative Forms

1. Parent:

   

   ALA4173638

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 729.98

Molecular Weight (Monoisotopic): 729.4023

AlogP: 4.88

#Rotatable Bonds: 18

Polar Surface Area: 141.29

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.48

CX Basic pKa: ┄

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: ┄

Heavy Atoms: 51

QED Weighted: 0.06

Np Likeness Score: 0.84

References

1. Yue Z, Xiao X, Wu J, Zhou X, Liu W, Liu Y, Li H, Chen G, Wu Y, Lei X..  (2018)  ent-Jungermannenone C Triggers Reactive Oxygen Species-Dependent Cell Differentiation in Leukemia Cells.,  81  (2): [PMID:29394050] [10.1021/acs.jnatprod.7b00722]

Source

Source(1):

• Scientific Literature