ID: ALA4850088

Max Phase: Preclinical

Molecular Formula: C31H32F3N9O4

Molecular Weight: 651.65

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ncc(-c2cnc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ncc(C(F)(F)F)c(OC5COC5)n4)CC3)nc2)cn1

Standard InChI:  InChI=1S/C31H32F3N9O4/c1-45-29-38-14-21(15-39-29)20-12-36-28(37-13-20)43(30(44)40-11-19-5-3-2-4-6-19)23-9-7-22(8-10-23)41-27-35-16-25(31(32,33)34)26(42-27)47-24-17-46-18-24/h2-6,12-16,22-24H,7-11,17-18H2,1H3,(H,40,44)(H,35,41,42)/t22-,23-

Standard InChI Key:  LPKBPKRUDJFPGM-YHBQERECSA-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: 651.65

Molecular Weight (Monoisotopic): 651.2529

AlogP: 4.67

#Rotatable Bonds: 10

Polar Surface Area: 149.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.56

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: -1.07

References

1.  (2019)  Heterocyclic compound, 

Source

Source(1):

• Patent Bioactivity Data