ID: ALA2402325

Max Phase: Preclinical

Molecular Formula: C46H52N6O4

Molecular Weight: 752.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C(C)(C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(C)(c3ccccc3)N(C)C)cc2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C46H52N6O4/c1-45(49(3)4,35-15-9-7-10-16-35)43(55)51-31-13-19-39(51)41(53)47-37-27-23-33(24-28-37)21-22-34-25-29-38(30-26-34)48-42(54)40-20-14-32-52(40)44(56)46(2,50(5)6)36-17-11-8-12-18-36/h7-12,15-18,23-30,39-40H,13-14,19-20,31-32H2,1-6H3,(H,47,53)(H,48,54)/t39-,40-,45?,46?/m0/s1

Standard InChI Key:  JPRDIBZCEVEIIN-VBBNTDCGSA-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: 752.96

Molecular Weight (Monoisotopic): 752.4050

AlogP: 5.90

#Rotatable Bonds: 10

Polar Surface Area: 105.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.22

CX Basic pKa: 7.57

CX LogP: 6.56

CX LogD: 6.08

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.20

Np Likeness Score: -0.66

References

1. Belema M, Nguyen VN, St Laurent DR, Lopez OD, Qiu Y, Good AC, Nower PT, Valera L, O'Boyle DR, Sun JH, Liu M, Fridell RA, Lemm JA, Gao M, Knipe JO, Meanwell NA, Snyder LB..  (2013)  HCV NS5A replication complex inhibitors. Part 5: discovery of potent and pan-genotypic glycinamide cap derivatives.,  23  (15): [PMID:23803586] [10.1016/j.bmcl.2013.05.040]

2. Belema M, Nguyen VN, St Laurent DR, Lopez OD, Qiu Y, Good AC, Nower PT, Valera L, O'Boyle DR, Sun JH, Liu M, Fridell RA, Lemm JA, Gao M, Knipe JO, Meanwell NA, Snyder LB..  (2013)  HCV NS5A replication complex inhibitors. Part 5: discovery of potent and pan-genotypic glycinamide cap derivatives.,  23  (15): [PMID:23803586] [10.1016/j.bmcl.2013.05.040]

Source

Source(1):

• Scientific Literature