ID: ALA5266611

Max Phase: Preclinical

Molecular Formula: C21H31N3O3

Molecular Weight: 373.50

Representations

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

Standard InChI:  InChI=1S/C21H31N3O3/c1-2-3-18(25)22-14-19(26)23-4-6-24(7-5-23)20(27)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-3,15-17H,4-14H2,1H3,(H,22,25)/b3-2+

Standard InChI Key:  JAVAFBIDQKXDQK-NSCUHMNNSA-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: 373.50

Molecular Weight (Monoisotopic): 373.2365

AlogP: 1.57

#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: 13.95

CX Basic pKa: 1.18

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.82

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