ID: ALA4590032

Max Phase: Preclinical

Molecular Formula: C30H44N4O10

Molecular Weight: 620.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NC(CO)(CO)CO)c2)o1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C30H44N4O10/c1-4-7-8-9-23(24(5-2)34(42)19-38)28(40)31-18-32-29(41)26-11-10-25(44-26)20-12-21(14-22(13-20)43-6-3)27(39)33-30(15-35,16-36)17-37/h10-14,19,23-24,35-37,42H,4-9,15-18H2,1-3H3,(H,31,40)(H,32,41)(H,33,39)/t23-,24-/m1/s1

Standard InChI Key:  IPNMBHMQDSWLCZ-DNQXCXABSA-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: 620.70

Molecular Weight (Monoisotopic): 620.3057

AlogP: 1.42

#Rotatable Bonds: 20

Polar Surface Area: 210.90

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.27

CX Basic pKa:

CX LogP: 0.33

CX LogD: 0.28

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.04

Np Likeness Score: -0.34

References

1.  (2016)  Hydroxy formamide derivatives and their use, 

Source

Source(1):

• Patent Bioactivity Data