ID: ALA5281235

Max Phase: Preclinical

Molecular Formula: C37H44N4O7

Molecular Weight: 656.78

Representations

Canonical SMILES:  C[C@H]1[C@@H](OC(=O)CCC(=O)NCCCNc2c3ccccc3nc3c2[nH]c2ccccc23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

Standard InChI:  InChI=1S/C37H44N4O7/c1-21-13-14-26-22(2)34(45-35-37(26)25(21)17-18-36(3,46-35)47-48-37)44-30(43)16-15-29(42)38-19-8-20-39-31-23-9-4-6-11-27(23)40-32-24-10-5-7-12-28(24)41-33(31)32/h4-7,9-12,21-22,25-26,34-35,41H,8,13-20H2,1-3H3,(H,38,42)(H,39,40)/t21-,22-,25+,26+,34+,35-,36-,37-/m1/s1

Standard InChI Key:  UMFBEDYTYHWZCL-KBCAFESTSA-N

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

Properties

Molecular Weight: 656.78

Molecular Weight (Monoisotopic): 656.3210

AlogP: 6.32

#Rotatable Bonds: 9

Polar Surface Area: 133.03

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.77

CX Basic pKa: 7.81

CX LogP: 5.52

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.11

Np Likeness Score: 1.32

References

1. Gao F, Sun Z, Kong F, Xiao J..  (2020)  Artemisinin-derived hybrids and their anticancer activity.,  188  [PMID:31945642] [10.1016/j.ejmech.2020.112044]

Source

Source(1):

• Scientific Literature