N-(6-oxo-6-(2-(((3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-10-yl)methylene)hydrazinyl)hexyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA4439369

Chembl Id: CHEMBL4439369

PubChem CID: 155513846

Max Phase: Preclinical

Molecular Formula: C45H69N5O13S

Molecular Weight: 920.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(/C=N/NC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)[C@H]4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C45H69N5O13S/c1-24-37(55)38(56)39(57)40(62-24)63-26-11-14-43(23-47-50-34(53)10-4-3-7-17-46-33(52)9-6-5-8-31-36-30(22-64-31)48-41(58)49-36)29-19-32(51)42(2)27(25-18-35(54)61-21-25)13-16-45(42,60)28(29)12-15-44(43,59)20-26/h18,23-24,26-32,36-40,51,55-57,59-60H,3-17,19-22H2,1-2H3,(H,46,52)(H,50,53)(H2,48,49,58)/b47-23+/t24-,26-,27+,28+,29-,30-,31-,32+,36-,37-,38+,39+,40-,42-,43-,44-,45-/m0/s1

Standard InChI Key:  QXACYJOAUISERE-FFSZSJMWSA-N

Alternative Forms

1. Parent:

   

   ALA4439369

   ---

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

Calculated Properties

Molecular Weight: 920.14

Molecular Weight (Monoisotopic): 919.4613

AlogP: 1.03

#Rotatable Bonds: 16

Polar Surface Area: 277.83

Molecular Species: NEUTRAL

HBA: 15

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.85

CX Basic pKa: 1.76

CX LogP: -0.81

CX LogD: -0.81

Aromatic Rings: ┄

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: 1.63

References

1. Tian DM, Qiao J, Bao YZ, Liu J, Zhang XK, Sun XL, Zhang YW, Yao XS, Tang JS..  (2019)  Design and synthesis of biotinylated cardiac glycosides for probing Nur77 protein inducting pathway.,  29  (5): [PMID:30670347] [10.1016/j.bmcl.2019.01.015]

Source

Source(1):

• Scientific Literature