ID: ALA1793976

Max Phase: Preclinical

Molecular Formula: C42H54N6O5

Molecular Weight: 722.93

Molecule Type: Protein

Representations

Canonical SMILES:  CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccc4c(ccn4C)c3)[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C42H54N6O5/c1-5-26(3)37-42(53)48-22-13-12-18-36(48)41(52)44-33(17-9-7-8-14-29(49)6-2)39(50)45-34(40(51)46-37)25-31-30-15-10-11-16-32(30)43-38(31)28-19-20-35-27(24-28)21-23-47(35)4/h10-11,15-16,19-21,23-24,26,33-34,36-37,43H,5-9,12-14,17-18,22,25H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t26-,33-,34-,36+,37-/m0/s1

Standard InChI Key:  QYPHTJRLIJBSGN-OFJRSPDPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 722.93

Molecular Weight (Monoisotopic): 722.4156

AlogP: 5.69

#Rotatable Bonds: 12

Polar Surface Area: 145.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.97

CX Basic pKa:

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.14

Np Likeness Score: 0.71

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