ID: ALA4566874

Max Phase: Preclinical

Molecular Formula: C29H42FN7O9

Molecular Weight: 617.63

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C29H36FN5O9.2H3N/c1-3-5-6-8-19(24(4-2)35(44)16-36)26(39)31-15-32-28(41)22-10-7-9-21(33-22)17-11-12-18(20(30)13-17)27(40)34-23(29(42)43)14-25(37)38;;/h7,9-13,16,19,23-24,44H,3-6,8,14-15H2,1-2H3,(H,31,39)(H,32,41)(H,34,40)(H,37,38)(H,42,43);2*1H3/t19-,23+,24-;;/m1../s1

Standard InChI Key:  CTMLNRVMRGLLNE-DWBSNKBKSA-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: 617.63

Molecular Weight (Monoisotopic): 617.2497

AlogP: 2.17

#Rotatable Bonds: 18

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: 3.13

CX Basic pKa: 2.16

CX LogP: 2.34

CX LogD: -3.37

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.05

Np Likeness Score: -0.36

References

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

Source

Source(1):

• Patent Bioactivity Data