ID: ALA1732292

Max Phase: Preclinical

Molecular Formula: C38H57N7

Molecular Weight: 611.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N

Standard InChI:  InChI=1S/C38H57N7/c1-2-13-34(27-42-22-12-21-33(42)28-44-35(26-41-37(44)39)24-31-16-5-3-6-17-31)45-29-36(25-32-18-7-4-8-19-32)43(38(45)40)23-11-20-30-14-9-10-15-30/h3-8,16-19,30,33-36,40H,2,9-15,20-29H2,1H3,(H2,39,41)/t33-,34-,35-,36+/m0/s1

Standard InChI Key:  XRJBVWFHDHOWJP-SKXFTCKDSA-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: 611.92

Molecular Weight (Monoisotopic): 611.4675

AlogP: 6.00

#Rotatable Bonds: 15

Polar Surface Area: 75.19

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 12.11

CX LogP: 7.35

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: -0.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays