ID: ALA4850611

Max Phase: Preclinical

Molecular Formula: C39H56N2O9S

Molecular Weight: 728.95

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

Standard InChI:  InChI=1S/C39H56N2O9S/c1-19-14-27(48-35(45)22(19)17-42)20(2)23-10-11-24-21-15-31-39(50-31)34(28(47-5)16-30(43)38(39,4)25(21)12-13-37(23,24)3)49-32(44)9-7-6-8-29-33-26(18-51-29)40-36(46)41-33/h20-21,23-29,31,33-34,42H,6-18H2,1-5H3,(H2,40,41,46)/t20-,21-,23+,24-,25-,26-,27+,28-,29-,31+,33-,34-,37+,38-,39-/m0/s1

Standard InChI Key:  AGOYSMHEPJMEDJ-IDQNGDBUSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 728.95

Molecular Weight (Monoisotopic): 728.3707

AlogP: 4.48

#Rotatable Bonds: 10

Polar Surface Area: 152.79

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.28

CX Basic pKa:

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: 2.38

References

1. Tomita T, Wadhwa R, Kaul SC, Kurita R, Kojima N, Onishi Y..  (2021)  Withanolide Derivative 2,3-Dihydro-3β-methoxy Withaferin-A Modulates the Circadian Clock via Interaction with RAR-Related Orphan Receptor α (RORa).,  84  (7.0): [PMID:34152143] [10.1021/acs.jnatprod.0c01276]

Source

Source(1):

• Scientific Literature