ID: ALA4751648

Max Phase: Preclinical

Molecular Formula: C32H44O5

Molecular Weight: 508.70

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

Standard InChI:  InChI=1S/C32H44O5/c1-20-21-8-9-24-30(4,22(21)18-23(33)26(20)34)13-15-32(6)25-19-29(3,27(35)37-17-16-36-7)11-10-28(25,2)12-14-31(24,32)5/h8-9,18,25,34H,10-17,19H2,1-7H3/t25-,28-,29-,30+,31-,32+/m1/s1

Standard InChI Key:  XOSQVEAJBXFZJM-JSJVQHDDSA-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: 508.70

Molecular Weight (Monoisotopic): 508.3189

AlogP: 6.80

#Rotatable Bonds: 4

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.75

CX Basic pKa:

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: 2.77

References

1. He QW,Feng JH,Hu XL,Long H,Huang XF,Jiang ZZ,Zhang XQ,Ye WC,Wang H.  (2020)  Synthesis and Biological Evaluation of Celastrol Derivatives as Potential Immunosuppressive Agents.,  83  (9.0): [PMID:32822186] [10.1021/acs.jnatprod.0c00067]

2. Hu XL, He QW, Long H, Zhang LX, Wang R, Wang BL, Feng JH, Wang Q, Hou JQ, Zhang XQ, Ye WC, Wang H..  (2021)  Synthesis and Biological Evaluation of Celastrol Derivatives with Improved Cytotoxic Selectivity and Antitumor Activities.,  84  (7.0): [PMID:34170694] [10.1021/acs.jnatprod.1c00262]

Source

Source(1):

• Scientific Literature