ID: ALA4580824

Max Phase: Preclinical

Molecular Formula: C30H33FN6O7S

Molecular Weight: 640.69

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(N4CCOCC4)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C30H33FN6O7S/c31-20-4-5-26-22(12-20)24(15-37(26)14-18-2-1-3-21(10-18)36-6-8-43-9-7-36)28(39)23-13-33-17-34-30(23)35-25-11-19(27(38)29(25)40)16-44-45(32,41)42/h1-5,10,12-13,15,17,19,25,27,29,38,40H,6-9,11,14,16H2,(H2,32,41,42)(H,33,34,35)/t19-,25-,27-,29+/m1/s1

Standard InChI Key:  OXOQCSFIVOZOEF-OIYQIAEKSA-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: 640.69

Molecular Weight (Monoisotopic): 640.2115

AlogP: 1.43

#Rotatable Bonds: 10

Polar Surface Area: 182.13

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.39

CX Basic pKa: 4.16

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -0.95

References

1.  (2017)  Novel heterocyclic compound, method for preparing same, and pharmaceutical composition comprising same as active ingredient for preventing or treating cancer, 

Source

Source(1):

• Patent Bioactivity Data