3beta-((6-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanoyl)oxy)olean-12-en-28-oic Acid

ID: ALA5270287

Chembl Id: CHEMBL5270287

Max Phase: Preclinical

Molecular Formula: C42H60N4O7

Molecular Weight: 732.96

Names and Identifiers

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCNc6ccc([N+](=O)[O-])c7nonc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C42H60N4O7/c1-37(2)20-22-42(36(48)49)23-21-40(6)26(27(42)25-37)12-15-31-39(5)18-17-32(38(3,4)30(39)16-19-41(31,40)7)52-33(47)11-9-8-10-24-43-28-13-14-29(46(50)51)35-34(28)44-53-45-35/h12-14,27,30-32,43H,8-11,15-25H2,1-7H3,(H,48,49)/t27-,30-,31+,32-,39-,40+,41+,42-/m0/s1

Standard InChI Key:  PEQVCOKGYSVGQQ-HHLGAPQDSA-N

Alternative Forms

1. Parent:

   

   ALA5270287

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 732.96

Molecular Weight (Monoisotopic): 732.4462

AlogP: 9.90

#Rotatable Bonds: 10

Polar Surface Area: 157.69

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.74

CX Basic pKa: 0.19

CX LogP: 8.89

CX LogD: 6.29

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: 1.59

References

1. Medina-O'Donnell M, Vega-Granados K, Martinez A, Sepúlveda MR, Molina-Bolívar JA, Álvarez de Cienfuegos L, Parra A, Reyes-Zurita FJ, Rivas F..  (2023)  Synthesis, Optical Properties, and Antiproliferative Evaluation of NBD-Triterpene Fluorescent Probes.,  86  (1.0): [PMID:36542806] [10.1021/acs.jnatprod.2c00880]

Source

Source(1):

• Scientific Literature