Tert-butyl 3-((2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxamido)propylcarbamate

ID: ALA4867546

PubChem CID: 164622786

Max Phase: Preclinical

Molecular Formula: C37H54N2O5

Molecular Weight: 606.85

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)NCCCNC(=O)OC(C)(C)C)CC[C@]3(C)CC[C@]12C

Standard InChI:  InChI=1S/C37H54N2O5/c1-23-24-11-12-27-35(7,25(24)21-26(40)29(23)41)16-18-37(9)28-22-34(6,14-13-33(28,5)15-17-36(27,37)8)30(42)38-19-10-20-39-31(43)44-32(2,3)4/h11-12,21,28,41H,10,13-20,22H2,1-9H3,(H,38,42)(H,39,43)/t28-,33-,34-,35+,36-,37+/m1/s1

Standard InChI Key:  CGJWZWKBHJOVGL-MSTXUQNDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867546

   ---

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: 606.85

Molecular Weight (Monoisotopic): 606.4033

AlogP: 7.64

#Rotatable Bonds: 5

Polar Surface Area: 104.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.75

CX Basic pKa: 0.00

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: 2.07

References

1. Coghi P, Ng JPL, Kadioglu O, Law BYK, Qiu AC, Saeed MEM, Chen X, Ip CK, Efferth T, Liu L, Wong VKW..  (2021)  Synthesis, computational docking and biological evaluation of celastrol derivatives as dual inhibitors of SERCA and P-glycoprotein in cancer therapy.,  224  [PMID:34256125] [10.1016/j.ejmech.2021.113676]

Source

Source(1):

• Scientific Literature