ID: ALA1879480

Max Phase: Preclinical

Molecular Formula: C30H31N7O5

Molecular Weight: 569.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC(n3c(O)nc4ccccc43)CC2)c1OC

Standard InChI:  InChI=1S/C30H31N7O5/c1-39-25-9-5-6-21(28(25)40-2)27(29-32-33-34-37(29)20-10-11-24-26(18-20)42-17-16-41-24)35-14-12-19(13-15-35)36-23-8-4-3-7-22(23)31-30(36)38/h3-11,18-19,27H,12-17H2,1-2H3,(H,31,38)

Standard InChI Key:  AODFCJCOGPNZDI-UHFFFAOYSA-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: 569.62

Molecular Weight (Monoisotopic): 569.2387

AlogP: 3.93

#Rotatable Bonds: 7

Polar Surface Area: 121.81

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.66

CX Basic pKa: 5.96

CX LogP: 3.86

CX LogD: 3.84

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays