ID: ALA3577620

Max Phase: Preclinical

Molecular Formula: C35H61N5O9

Molecular Weight: 695.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O

Standard InChI:  InChI=1S/C35H61N5O9/c1-13-18-45-28-22(5)26(47-32(43)39-17-15-16-38-30(36)40-31(42)37-12)23(6)29(41)46-24(14-2)33(7,8)27-21(4)25(48-34(9,10)49-27)20(3)19-35(28,11)44/h1,20-28,44H,14-19H2,2-12H3,(H,39,43)(H4,36,37,38,40,42)/t20-,21+,22+,23-,24-,25+,26+,27-,28-,35-/m1/s1

Standard InChI Key:  YHYHZLQWOPZYLB-BRHDICNJSA-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: 695.90

Molecular Weight (Monoisotopic): 695.4469

AlogP: 3.51

#Rotatable Bonds: 8

Polar Surface Area: 189.56

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.39

CX Basic pKa: 9.56

CX LogP: 3.04

CX LogD: 1.21

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.07

Np Likeness Score: 0.92

References

1. Sugawara A, Maita N, Gouda H, Yamamoto T, Hirose T, Kimura S, Saito Y, Nakano H, Kasai T, Nakano H, Shiomi K, Hirono S, Watanabe T, Taniguchi H, Omura S, Sunazuka T..  (2015)  Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase.,  58  (12): [PMID:26030312] [10.1021/acs.jmedchem.5b00175]

Source

Source(1):

• Scientific Literature