ID: ALA4875844

Max Phase: Preclinical

Molecular Formula: C28H30F3N11O4S

Molecular Weight: 673.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CCNC(=O)N(c1cnc(-c2cnc(OC)nc2)cn1)[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1

Standard InChI:  InChI=1S/C28H30F3N11O4S/c1-3-34-27(43)42(23-15-35-22(14-36-23)17-10-38-26(46-2)39-11-17)19-6-4-18(5-7-19)40-25-37-13-21(28(29,30)31)24(41-25)16-8-20(12-33-9-16)47(32,44)45/h8-15,18-19H,3-7H2,1-2H3,(H,34,43)(H2,32,44,45)(H,37,40,41)/t18-,19-

Standard InChI Key:  AQVRMKRGNGIGSQ-WGSAOQKQSA-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: 673.68

Molecular Weight (Monoisotopic): 673.2155

AlogP: 3.42

#Rotatable Bonds: 9

Polar Surface Area: 203.99

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.35

CX Basic pKa: 3.52

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.23

Np Likeness Score: -1.41

References

1.  (2019)  Heterocyclic compound, 

Source

Source(1):

• Patent Bioactivity Data