ID: ALA4569060

Max Phase: Preclinical

Molecular Formula: C31H33N7O5S2

Molecular Weight: 647.78

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCN(CC(=O)NCCCn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21)C(=O)CCC1(C)N=N1

Standard InChI:  InChI=1S/C31H33N7O5S2/c1-5-16-36(26(40)13-14-31(4)34-35-31)19-25(39)32-15-8-17-37-23-10-7-6-9-22(23)33-29(37)45-27-12-11-21(43-27)18-24-28(41)38(20(2)3)30(42)44-24/h1,6-7,9-12,18,20H,8,13-17,19H2,2-4H3,(H,32,39)/b24-18-

Standard InChI Key:  VDTQWWVGRQPVKO-MOHJPFBDSA-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: 647.78

Molecular Weight (Monoisotopic): 647.1985

AlogP: 5.16

#Rotatable Bonds: 14

Polar Surface Area: 142.47

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 3.55

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: -1.83

References

1.  (2018)  Myc modulators and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data