ID: ALA4574798

Max Phase: Preclinical

Molecular Formula: C26H36N5O9P

Molecular Weight: 593.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(O)c2)n1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C26H36N5O9P/c1-3-5-6-8-18(22(4-2)31(37)16-32)24(34)27-14-28-26(36)21-10-7-9-20(30-21)17-11-12-19(23(33)13-17)25(35)29-15-41(38,39)40/h7,9-13,16,18,22,33,37H,3-6,8,14-15H2,1-2H3,(H,27,34)(H,28,36)(H,29,35)(H2,38,39,40)/t18-,22-/m1/s1

Standard InChI Key:  MVLOBSNDFDPHEJ-XMSQKQJNSA-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: 593.57

Molecular Weight (Monoisotopic): 593.2251

AlogP: 1.95

#Rotatable Bonds: 16

Polar Surface Area: 218.49

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.47

CX Basic pKa: 2.32

CX LogP: 1.35

CX LogD: -0.69

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.04

Np Likeness Score: -0.08

References

1.  (2017)  Hydroxy formamide derivatives and their use, 

Source

Source(1):

• Patent Bioactivity Data