ID: ALA2425462

Max Phase: Preclinical

Molecular Formula: C37H58N4O4

Molecular Weight: 622.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)/C=N/NC(C)=O)CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C37H58N4O4/c1-10-45-30(43)15-22-39-32(44)37-17-13-26(24(2)3)31(37)27-11-12-29-34(7,20-21-38)28(33(5,6)23-40-41-25(4)42)14-16-36(29,9)35(27,8)18-19-37/h23,26-29,31H,2,10-20,22H2,1,3-9H3,(H,39,44)(H,41,42)/b40-23+/t26-,27+,28-,29+,31+,34-,35+,36+,37-/m0/s1

Standard InChI Key:  USHCHFOAQGBHGS-LSSLXJTESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 622.90

Molecular Weight (Monoisotopic): 622.4458

AlogP: 6.96

#Rotatable Bonds: 10

Polar Surface Area: 120.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.96

CX Basic pKa: 2.26

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: 1.33

References

1. Grishko VV, Tolmacheva IA, Galaiko NV, Pereslavceva AV, Anikina LV, Volkova LV, Bachmetyev BA, Slepukhin PA..  (2013)  Synthesis, transformation and biological evaluation of 2,3-secotriterpene acetylhydrazones and their derivatives.,  68  [PMID:23974020] [10.1016/j.ejmech.2013.07.016]

Source

Source(1):

• Scientific Literature