N-[2beta,3beta-Diacetyloxy-17beta-amino-28-norolean-12-en-17-yl]-phenylcarbamate

ID: ALA4537937

Chembl Id: CHEMBL4537937

PubChem CID: 155549247

Max Phase: Preclinical

Molecular Formula: C40H57NO6

Molecular Weight: 647.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(NC(=O)Oc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C40H57NO6/c1-25(42)45-30-24-37(7)31(36(5,6)33(30)46-26(2)43)17-18-39(9)32(37)16-15-28-29-23-35(3,4)19-21-40(29,22-20-38(28,39)8)41-34(44)47-27-13-11-10-12-14-27/h10-15,29-33H,16-24H2,1-9H3,(H,41,44)/t29-,30-,31-,32+,33-,37-,38+,39+,40-/m0/s1

Standard InChI Key:  DJBJLQKMUCLXKL-RHILXBEWSA-N

Alternative Forms

1. Parent:

   

   ALA4537937

   ---

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: 647.90

Molecular Weight (Monoisotopic): 647.4186

AlogP: 8.80

#Rotatable Bonds: 4

Polar Surface Area: 90.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.66

CX LogD: 7.66

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.26

Np Likeness Score: 2.15

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