ID: ALA3649366

Max Phase: Preclinical

Molecular Formula: C29H25F3N4O7S

Molecular Weight: 630.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccccc1[N+](=O)[O-])C(=O)c1nc2ccccc2o1

Standard InChI:  InChI=1S/C29H25F3N4O7S/c1-2-19(26(37)28-34-20-10-4-7-13-24(20)43-28)33-27(38)23-15-17(16-35(23)21-11-5-6-12-22(21)36(39)40)44(41,42)25-14-8-3-9-18(25)29(30,31)32/h3-14,17,19,23H,2,15-16H2,1H3,(H,33,38)/t17-,19+,23+/m1/s1

Standard InChI Key:  JDDINJWMLIHVRF-FHJLPGHOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 630.60

Molecular Weight (Monoisotopic): 630.1396

AlogP: 4.95

#Rotatable Bonds: 9

Polar Surface Area: 152.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.50

CX Basic pKa:

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -1.11

References

1.  (2014)  Pyrrolidine derivatives, 

Source

Source(1):

• BindingDB Database