ID: ALA452125

Max Phase: Preclinical

Molecular Formula: C29H31N5O10

Molecular Weight: 609.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Cn1c(=O)c(C)cn(CCn2cc(CO[C@@H]3Cc4c(O)cc(O)cc4O[C@@H]3c3ccc(O)c(O)c3)nn2)c1=O

Standard InChI:  InChI=1S/C29H31N5O10/c1-3-42-26(39)14-34-28(40)16(2)12-32(29(34)41)6-7-33-13-18(30-31-33)15-43-25-11-20-22(37)9-19(35)10-24(20)44-27(25)17-4-5-21(36)23(38)8-17/h4-5,8-10,12-13,25,27,35-38H,3,6-7,11,14-15H2,1-2H3/t25-,27-/m1/s1

Standard InChI Key:  HQLLNMPCHSBQPK-XNMGPUDCSA-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: 609.59

Molecular Weight (Monoisotopic): 609.2071

AlogP: 1.26

#Rotatable Bonds: 10

Polar Surface Area: 200.39

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 2.09

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: 0.17

References

1. Roy B, Dutta S, Choudhary A, Basak A, Dasgupta S..  (2008)  Design, synthesis and RNase A inhibition activity of catechin and epicatechin and nucleobase chimeric molecules.,  18  (20): [PMID:18829315] [10.1016/j.bmcl.2008.09.051]

Source

Source(1):

• Scientific Literature