ID: ALA1214762

Max Phase: Preclinical

Molecular Formula: C50H77N7O11

Molecular Weight: 952.20

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(CCCCCCCCC(=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/C50H77N7O11/c1-11-39-50(8)44-32(4)41(51-23-25-57(44)48(62)68-50)30(2)27-49(7,64-10)45(33(5)42(59)34(6)46(61)66-39)67-47-43(60)38(26-31(3)65-47)55(9)28-35-19-21-36(22-20-35)37-29-56(54-52-37)24-17-15-13-12-14-16-18-40(58)53-63/h19-22,29-34,38-39,43-45,47,60,63H,11-18,23-28H2,1-10H3,(H,53,58)/t30-,31-,32+,33+,34-,38+,39-,43-,44-,45-,47+,49-,50-/m1/s1

Standard InChI Key:  YCTGEAPAXFTUMC-FMXQELKESA-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: 952.20

Molecular Weight (Monoisotopic): 951.5681

AlogP: 6.14

#Rotatable Bonds: 17

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: 8.62

CX Basic pKa: 7.89

CX LogP: 6.96

CX LogD: 6.62

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: 0.39

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