(E)-1-(4-(3-hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraene-29-carbonyl)ethanediamine-1-yl)-3-phenyl-2-propen-1-one

ID: ALA4536227

PubChem CID: 155548190

Max Phase: Preclinical

Molecular Formula: C40H50N2O4

Molecular Weight: 622.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCNC(=O)/C=C/c4ccccc4)CC[C@]3(C)CC[C@]12C

Standard InChI:  InChI=1S/C40H50N2O4/c1-26-28-13-14-31-38(4,29(28)24-30(43)34(26)45)19-21-40(6)32-25-37(3,17-16-36(32,2)18-20-39(31,40)5)35(46)42-23-22-41-33(44)15-12-27-10-8-7-9-11-27/h7-15,24,32,45H,16-23,25H2,1-6H3,(H,41,44)(H,42,46)/b15-12+/t32-,36-,37-,38+,39-,40+/m1/s1

Standard InChI Key:  FULPMEJRYMITFE-WCJNYLCXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536227

   ---

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: 622.85

Molecular Weight (Monoisotopic): 622.3771

AlogP: 7.56

#Rotatable Bonds: 6

Polar Surface Area: 95.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.75

CX Basic pKa: ┄

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: 2.11

References

1. Li X, Ding J, Li N, Liu W, Ding F, Zheng H, Ning Y, Wang H, Liu R, Ren S..  (2019)  Synthesis and biological evaluation of celastrol derivatives as anti-ovarian cancer stem cell agents.,  179  [PMID:31279299] [10.1016/j.ejmech.2019.06.086]

Source

Source(1):

• Scientific Literature