ID: ALA3093295

Max Phase: Preclinical

Molecular Formula: C36H35N5O4S

Molecular Weight: 633.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCC4(CC3)COC4)cc1)CC2

Standard InChI:  InChI=1S/C36H35N5O4S/c42-33(28-5-3-16-37-32(28)40-18-14-36(15-19-40)21-45-22-36)38-25-9-7-23(8-10-25)35(44)41-17-13-24-20-30(34(43)39-26-11-12-26)46-31(24)27-4-1-2-6-29(27)41/h1-10,16,20,26H,11-15,17-19,21-22H2,(H,38,42)(H,39,43)

Standard InChI Key:  UHHHWFCTIQAQKF-UHFFFAOYSA-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: 633.77

Molecular Weight (Monoisotopic): 633.2410

AlogP: 5.77

#Rotatable Bonds: 6

Polar Surface Area: 103.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.03

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.28

Np Likeness Score: -1.44

References

1. Xiong H, Foulk M, Aschenbrenner L, Fan J, Tiong-Yip CL, Johnson KD, Moustakas D, Fleming PR, Brown DG, Zhang M, Ferguson D, Wu D, Yu Q..  (2013)  Discovery of a potent respiratory syncytial virus RNA polymerase inhibitor.,  23  (24): [PMID:24211022] [10.1016/j.bmcl.2013.10.018]

2. Cockerill GS, Good JAD, Mathews N..  (2019)  State of the Art in Respiratory Syncytial Virus Drug Discovery and Development.,  62  (7): [PMID:30411898] [10.1021/acs.jmedchem.8b01361]

Source

Source(1):

• Scientific Literature