ID: ALA1793988

Max Phase: Preclinical

Molecular Formula: C34H48BrN5O6

Molecular Weight: 702.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccc(Br)cc23)NC1=O

Standard InChI:  InChI=1S/C34H48BrN5O6/c1-5-21(3)30-34(45)39-17-11-10-14-29(39)33(44)36-26(13-9-7-8-12-24(41)6-2)31(42)37-27(32(43)38-30)18-22-20-40(46-4)28-16-15-23(35)19-25(22)28/h15-16,19-21,26-27,29-30H,5-14,17-18H2,1-4H3,(H,36,44)(H,37,42)(H,38,43)/t21-,26-,27-,29+,30-/m0/s1

Standard InChI Key:  VDYRVGYMGXRGMO-MPXKSZCZSA-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: 702.69

Molecular Weight (Monoisotopic): 701.2788

AlogP: 3.83

#Rotatable Bonds: 12

Polar Surface Area: 138.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.29

Np Likeness Score: 1.08

References

1. Colletti SL, Myers RW, Darkin-Rattray SJ, Gurnett AM, Dulski PM, Galuska S, Allocco JJ, Ayer MB, Li C, Lim J, Crumley TM, Cannova C, Schmatz DM, Wyvratt MJ, Fisher MH, Meinke PT..  (2001)  Broad spectrum antiprotozoal agents that inhibit histone deacetylase: structure-activity relationships of apicidin. Part 2.,  11  (2): [PMID:11206439] [10.1016/s0960-894x(00)00605-3]

Source

Source(1):

• Scientific Literature