(20R)-25-methoxy-dammarane-12beta, 20-diol-3beta-yl-2'-nitrobenzoate

ID: ALA4555030

PubChem CID: 155556001

Max Phase: Preclinical

Molecular Formula: C38H59NO7

Molecular Weight: 641.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4[N+](=O)[O-])C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C38H59NO7/c1-33(2,45-9)18-12-19-38(8,42)25-15-21-37(7)31(25)27(40)23-29-35(5)20-17-30(34(3,4)28(35)16-22-36(29,37)6)46-32(41)24-13-10-11-14-26(24)39(43)44/h10-11,13-14,25,27-31,40,42H,12,15-23H2,1-9H3/t25-,27+,28-,29+,30-,31-,35-,36+,37+,38+/m0/s1

Standard InChI Key:  HKRBVMOVPFEYFM-SYVQYCHSSA-N

Molfile:  

 
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M  CHG  2  48   1  50  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4555030

   ---

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: 641.89

Molecular Weight (Monoisotopic): 641.4292

AlogP: 8.12

#Rotatable Bonds: 9

Polar Surface Area: 119.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.54

CX LogD: 7.54

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: 1.86

References

1. Qu FZ, Xiao SN, Wang XD, Zhang Y, Su GY, Zhao YQ..  (2019)  Semi-synthesis and anti-tumor activity of novel 25-OCH₃-PPD derivatives incorporating aromatic moiety.,  29  (2): [PMID:30527868] [10.1016/j.bmcl.2018.12.003]

Source

Source(1):

• Scientific Literature