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

ID: ALA5273267

Chembl Id: CHEMBL5273267

Max Phase: Preclinical

Molecular Formula: C42H60N4O8

Molecular Weight: 748.96

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)C[C@@H](OC(=O)CCCCCNc6ccc([N+](=O)[O-])c7nonc67)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C42H60N4O8/c1-37(2)18-20-42(36(49)50)21-19-40(6)25(26(42)23-37)12-15-31-39(5)24-29(35(48)38(3,4)30(39)16-17-41(31,40)7)53-32(47)11-9-8-10-22-43-27-13-14-28(46(51)52)34-33(27)44-54-45-34/h12-14,26,29-31,35,43,48H,8-11,15-24H2,1-7H3,(H,49,50)/t26-,29+,30-,31+,35-,39-,40+,41+,42-/m0/s1

Standard InChI Key:  JJAQARGDUZEKJS-IBWRPXARSA-N

Alternative Forms

1. Parent:

   

   ALA5273267

   ---

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: 748.96

Molecular Weight (Monoisotopic): 748.4411

AlogP: 8.87

#Rotatable Bonds: 10

Polar Surface Area: 177.92

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.74

CX Basic pKa: 0.20

CX LogP: 7.81

CX LogD: 5.21

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 1.64

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