ID: ALA4590982

Max Phase: Preclinical

Molecular Formula: C38H45FN4O12

Molecular Weight: 768.79

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)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(F)cc1C

Standard InChI:  InChI=1S/C38H45FN4O12/c1-5-8-9-10-26(29(6-2)43(21-44)55-38(52)25-14-12-24(39)17-22(25)4)34(47)40-20-41-36(49)31-16-15-30(54-31)23-11-13-27(32(18-23)53-7-3)35(48)42-28(37(50)51)19-33(45)46/h11-18,21,26,28-29H,5-10,19-20H2,1-4H3,(H,40,47)(H,41,49)(H,42,48)(H,45,46)(H,50,51)/t26-,28+,29-/m1/s1

Standard InChI Key:  WAFXLEVXZKWOPT-XNFLFYSQSA-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: 768.79

Molecular Weight (Monoisotopic): 768.3018

AlogP: 4.46

#Rotatable Bonds: 22

Polar Surface Area: 230.88

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa:

CX LogP: 4.68

CX LogD: -0.78

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.04

Np Likeness Score: -0.43

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