ID: ALA4535957

Max Phase: Preclinical

Molecular Formula: C34H44F3N5O12

Molecular Weight: 657.72

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C32H43N5O10.C2HF3O2/c1-4-7-8-10-21(26(5-2)37(46)19-38)29(41)33-18-34-31(43)24-12-9-11-23(35-24)20-13-14-22(27(17-20)47-6-3)30(42)36-25(32(44)45)15-16-28(39)40;3-2(4,5)1(6)7/h9,11-14,17,19,21,25-26,46H,4-8,10,15-16,18H2,1-3H3,(H,33,41)(H,34,43)(H,36,42)(H,39,40)(H,44,45);(H,6,7)/t21-,25+,26-;/m1./s1

Standard InChI Key:  SGEAHARCLVOJQC-LWBIJUIXSA-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: 657.72

Molecular Weight (Monoisotopic): 657.3010

AlogP: 2.82

#Rotatable Bonds: 21

Polar Surface Area: 224.56

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.19

CX Basic pKa: 2.18

CX LogP: 2.69

CX LogD: -4.06

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.04

Np Likeness Score: -0.21

References

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

Source

Source(1):

• Patent Bioactivity Data