ID: ALA4561097

Max Phase: Preclinical

Molecular Formula: C33H42F3N5O12

Molecular Weight: 643.69

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C31H41N5O10.C2HF3O2/c1-4-7-8-10-21(25(5-2)36(45)19-37)29(42)32-18-33-30(43)24-12-9-11-23(34-24)20-13-14-22(26(15-20)46-6-3)31(44)35(16-27(38)39)17-28(40)41;3-2(4,5)1(6)7/h9,11-15,19,21,25,45H,4-8,10,16-18H2,1-3H3,(H,32,42)(H,33,43)(H,38,39)(H,40,41);(H,6,7)/t21-,25-;/m1./s1

Standard InChI Key:  HWXHBSBXMCZYEP-UPWLLONGSA-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: 643.69

Molecular Weight (Monoisotopic): 643.2853

AlogP: 2.38

#Rotatable Bonds: 20

Polar Surface Area: 215.77

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.06

CX Basic pKa: 2.16

CX LogP: 2.17

CX LogD: -4.67

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: -0.46

References

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

Source

Source(1):

• Patent Bioactivity Data