ID: ALA4593008

Max Phase: Preclinical

Molecular Formula: C32H40N3O10P

Molecular Weight: 657.66

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)c1ccccc1

Standard InChI:  InChI=1S/C32H40N3O10P/c1-4-7-9-14-26(27(5-2)35(21-36)45-32(39)22-12-10-8-11-13-22)30(37)33-20-34-31(38)29-16-15-28(44-29)23-17-24(43-6-3)19-25(18-23)46(40,41)42/h8,10-13,15-19,21,26-27H,4-7,9,14,20H2,1-3H3,(H,33,37)(H,34,38)(H2,40,41,42)/t26-,27-/m1/s1

Standard InChI Key:  WPZIAXYHYYMOSH-KAYWLYCHSA-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: 657.66

Molecular Weight (Monoisotopic): 657.2451

AlogP: 4.16

#Rotatable Bonds: 18

Polar Surface Area: 184.71

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.52

CX Basic pKa:

CX LogP: 3.90

CX LogD: 0.87

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: -0.14

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