ID: ALA4592245

Max Phase: Preclinical

Molecular Formula: C36H48N4O14

Molecular Weight: 760.79

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CC)CC

Standard InChI:  InChI=1S/C36H48N4O14/c1-5-9-10-11-23(26(8-4)40(20-41)54-36(51)21(6-2)7-3)32(46)37-19-38-34(48)28-15-14-27(53-28)22-12-13-24(29(16-22)52-18-31(44)45)33(47)39-25(35(49)50)17-30(42)43/h12-16,20-21,23,25-26H,5-11,17-19H2,1-4H3,(H,37,46)(H,38,48)(H,39,47)(H,42,43)(H,44,45)(H,49,50)/t23-,25+,26-/m1/s1

Standard InChI Key:  CBCOCXRADCIVRP-DMTNHVFBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 760.79

Molecular Weight (Monoisotopic): 760.3167

AlogP: 3.20

#Rotatable Bonds: 25

Polar Surface Area: 268.18

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.34

CX Basic pKa:

CX LogP: 3.22

CX LogD: -5.62

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.04

Np Likeness Score: -0.18

References

1.  (2018)  N-hydroxyformamide compounds and compositions comprising them for use as BMP1, TLL1 and/or TLL2 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data