ID: ALA4521330

Max Phase: Preclinical

Molecular Formula: C29H42N5O11P

Molecular Weight: 621.63

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H40N5O9P.CH2O2/c1-4-7-8-10-20(24(5-2)33(38)18-34)26(35)29-16-30-28(37)23-12-9-11-22(32-23)19-13-14-21(25(15-19)42-6-3)27(36)31-17-43(39,40)41;2-1-3/h9,11-15,18,20,24,38H,4-8,10,16-17H2,1-3H3,(H,29,35)(H,30,37)(H,31,36)(H2,39,40,41);1H,(H,2,3)/t20-,24-;/m1./s1

Standard InChI Key:  NIDHBFWNQJBJMO-OSMGBBKRSA-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: 621.63

Molecular Weight (Monoisotopic): 621.2564

AlogP: 2.64

#Rotatable Bonds: 18

Polar Surface Area: 207.49

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.47

CX Basic pKa: 2.32

CX LogP: 1.14

CX LogD: -0.77

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.04

Np Likeness Score: -0.32

References

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

Source

Source(1):

• Patent Bioactivity Data