ID: ALA4069817

Max Phase: Preclinical

Molecular Formula: C29H33N3O4S

Molecular Weight: 519.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21

Standard InChI:  InChI=1S/C29H33N3O4S/c1-3-32-26-12-14-37-28(26)15-27(32)29(33)31-25-6-4-5-21(18-34-2)24(25)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1

Standard InChI Key:  XTIUXFVWQDSKHY-HXUWFJFHSA-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: 519.67

Molecular Weight (Monoisotopic): 519.2192

AlogP: 5.69

#Rotatable Bonds: 11

Polar Surface Area: 73.75

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.99

CX LogP: 4.54

CX LogD: 1.46

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.36

References

1. Vianello P, Sartori L, Amigoni F, Cappa A, Fagá G, Fattori R, Legnaghi E, Ciossani G, Mattevi A, Meroni G, Moretti L, Cecatiello V, Pasqualato S, Romussi A, Thaler F, Trifiró P, Villa M, Botrugno OA, Dessanti P, Minucci S, Vultaggio S, Zagarrí E, Varasi M, Mercurio C..  (2017)  Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.,  60  (5): [PMID:28186757] [10.1021/acs.jmedchem.6b01019]

Source

Source(1):

• Scientific Literature