ID: ALA4558114

Max Phase: Preclinical

Molecular Formula: C32H40F3N5O11

Molecular Weight: 613.67

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)cc2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C30H39N5O9.C2HF3O2/c1-3-5-6-8-21(25(4-2)35(44)18-36)28(40)31-17-32-29(41)23-10-7-9-22(33-23)19-11-13-20(14-12-19)27(39)34-24(30(42)43)15-16-26(37)38;3-2(4,5)1(6)7/h7,9-14,18,21,24-25,44H,3-6,8,15-17H2,1-2H3,(H,31,40)(H,32,41)(H,34,39)(H,37,38)(H,42,43);(H,6,7)/t21-,24+,25-;/m1./s1

Standard InChI Key:  AESNQDKYBMHMQI-HDFQZRMESA-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: 613.67

Molecular Weight (Monoisotopic): 613.2748

AlogP: 2.42

#Rotatable Bonds: 19

Polar Surface Area: 215.33

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.31

CX Basic pKa: 2.26

CX LogP: 2.49

CX LogD: -4.10

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.04

Np Likeness Score: -0.09

References

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

Source

Source(1):

• Patent Bioactivity Data