ID: ALA4591474

Max Phase: Preclinical

Molecular Formula: C36H53N6O10P

Molecular Weight: 726.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2)cc1.N.N

Standard InChI:  InChI=1S/C36H47N4O10P.2H3N/c1-4-7-8-11-30(31(5-2)40(24-41)50-36(44)25-12-14-27(15-13-25)39-18-9-10-19-39)34(42)37-23-38-35(43)33-17-16-32(49-33)26-20-28(48-6-3)22-29(21-26)51(45,46)47;;/h12-17,20-22,24,30-31H,4-11,18-19,23H2,1-3H3,(H,37,42)(H,38,43)(H2,45,46,47);2*1H3/t30-,31-;;/m1../s1

Standard InChI Key:  NWJGZUBEIMVZCS-ZAMYOOMVSA-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: 726.76

Molecular Weight (Monoisotopic): 726.3030

AlogP: 4.76

#Rotatable Bonds: 19

Polar Surface Area: 187.95

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.50

CX Basic pKa: 2.91

CX LogP: 3.02

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.04

Np Likeness Score: -0.37

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