N-[2beta,3beta-Diacetyloxy-17beta-amino-28-norurs-12-en-17-yl]-benzamide

ID: ALA4450632

Chembl Id: CHEMBL4450632

PubChem CID: 155521393

Max Phase: Preclinical

Molecular Formula: C40H57NO5

Molecular Weight: 631.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)c5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C40H57NO5/c1-24-17-20-40(41-35(44)28-13-11-10-12-14-28)22-21-38(8)29(33(40)25(24)2)15-16-32-37(7)23-30(45-26(3)42)34(46-27(4)43)36(5,6)31(37)18-19-39(32,38)9/h10-15,24-25,30-34H,16-23H2,1-9H3,(H,41,44)/t24-,25+,30+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1

Standard InChI Key:  HXWMKMFDKQOECS-AJVQDCKBSA-N

Alternative Forms

1. Parent:

   

   ALA4450632

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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: 631.90

Molecular Weight (Monoisotopic): 631.4237

AlogP: 8.30

#Rotatable Bonds: 4

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.23

CX LogD: 7.23

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: 2.11

References

1. Sommerwerk S, Heller L, Kuhfs J, Csuk R..  (2016)  Urea derivates of ursolic, oleanolic and maslinic acid induce apoptosis and are selective cytotoxic for several human tumor cell lines.,  119  [PMID:27149037] [10.1016/j.ejmech.2016.04.051]

Source

Source(1):

• Scientific Literature