ID: ALA1766566

Max Phase: Preclinical

Molecular Formula: C33H40ClN9O4S

Molecular Weight: 694.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](CO)Nc1nc(Nc2ccc(C(=O)NCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)c(Cl)c2)c2ncn(C(C)C)c2n1

Standard InChI:  InChI=1S/C33H40ClN9O4S/c1-6-21(18-44)39-33-40-30(29-31(41-33)43(19-36-29)20(2)3)38-22-13-14-25(26(34)17-22)32(45)35-15-16-37-48(46,47)28-12-8-9-23-24(28)10-7-11-27(23)42(4)5/h7-14,17,19-21,37,44H,6,15-16,18H2,1-5H3,(H,35,45)(H2,38,39,40,41)/t21-/m1/s1

Standard InChI Key:  JABARHGOSMRFSR-OAQYLSRUSA-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: 694.26

Molecular Weight (Monoisotopic): 693.2612

AlogP: 4.91

#Rotatable Bonds: 14

Polar Surface Area: 166.40

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa: 4.90

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -1.41

References

1. Yenugonda VM, Deb TB, Grindrod SC, Dakshanamurthy S, Yang Y, Paige M, Brown ML..  (2011)  Fluorescent cyclin-dependent kinase inhibitors block the proliferation of human breast cancer cells.,  19  (8): [PMID:21440449] [10.1016/j.bmc.2011.02.052]

Source

Source(1):

• Scientific Literature