ID: ALA5290129

Max Phase: Preclinical

Molecular Formula: C20H28BrN3O3

Molecular Weight: 438.37

Representations

Canonical SMILES:  C=C(Br)C(=O)NCC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1

Standard InChI:  InChI=1S/C20H28BrN3O3/c1-13(21)18(26)22-12-17(25)23-2-4-24(5-3-23)19(27)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,1-12H2,(H,22,26)

Standard InChI Key:  RNDNHEABYBHGJH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 438.37

Molecular Weight (Monoisotopic): 437.1314

AlogP: 1.90

#Rotatable Bonds: 4

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.70

CX Basic pKa: 1.18

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.97

References

1. Mader L, Watt SKI, Iyer HR, Nguyen L, Kaur H, Keillor JW..  (2023)  The war on hTG2: warhead optimization in small molecule human tissue transglutaminase inhibitors.,  14  (2.0): [PMID:36846370] [10.1039/d2md00378c]

Source

Source(1):

• Scientific Literature