ID: ALA4535228

Max Phase: Preclinical

Molecular Formula: C40H59NO3

Molecular Weight: 601.92

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C40H59NO3/c1-34(2)19-21-40(33(42)41-25-26-13-11-10-12-14-26)22-20-38(8)27(28(40)23-34)15-16-31-37(7)24-29-32(44-36(5,6)43-29)35(3,4)30(37)17-18-39(31,38)9/h10-15,28-32H,16-25H2,1-9H3,(H,41,42)/t28-,29+,30-,31+,32-,37-,38+,39+,40-/m0/s1

Standard InChI Key:  MJSQUETXNWOAAE-PWHYYTDQSA-N

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

Properties

Molecular Weight: 601.92

Molecular Weight (Monoisotopic): 601.4495

AlogP: 9.23

#Rotatable Bonds: 3

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.40

CX LogP: 8.36

CX LogD: 8.36

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.35

Np Likeness Score: 2.07

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