ID: ALA1214761

Max Phase: Preclinical

Molecular Formula: C49H75N7O11

Molecular Weight: 938.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C

Standard InChI:  InChI=1S/C49H75N7O11/c1-11-38-49(8)43-31(4)40(50-22-24-56(43)47(61)67-49)29(2)26-48(7,63-10)44(32(5)41(58)33(6)45(60)65-38)66-46-42(59)37(25-30(3)64-46)54(9)27-34-18-20-35(21-19-34)36-28-55(53-51-36)23-16-14-12-13-15-17-39(57)52-62/h18-21,28-33,37-38,42-44,46,59,62H,11-17,22-27H2,1-10H3,(H,52,57)/t29-,30-,31+,32+,33-,37+,38-,42-,43-,44-,46+,48-,49-/m1/s1

Standard InChI Key:  TYTXOQRHPHSGAQ-SCNQDDDRSA-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: 938.18

Molecular Weight (Monoisotopic): 937.5525

AlogP: 5.75

#Rotatable Bonds: 16

Polar Surface Area: 216.47

Molecular Species: NEUTRAL

HBA: 16

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.63

CX Basic pKa: 7.89

CX LogP: 6.52

CX LogD: 6.18

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: 0.40

References

1. Mwakwari SC, Guerrant W, Patil V, Khan SI, Tekwani BL, Gurard-Levin ZA, Mrksich M, Oyelere AK..  (2010)  Non-peptide macrocyclic histone deacetylase inhibitors derived from tricyclic ketolide skeleton.,  53  (16): [PMID:20669972] [10.1021/jm100507q]

Source

Source(1):

• Scientific Literature