ID: ALA1773348

Max Phase: Preclinical

Molecular Formula: C34H46N4O6

Molecular Weight: 606.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)nn2)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C34H46N4O6/c1-5-23(6-2)44-29-17-21(32(41)42)16-28(31(29)35-19(3)39)38-18-30(36-37-38)34(43)14-12-27-26-9-7-20-15-22(40)8-10-24(20)25(26)11-13-33(27,34)4/h8,10,15-16,18,23,25-29,31,40,43H,5-7,9,11-14,17H2,1-4H3,(H,35,39)(H,41,42)/t25-,26-,27+,28+,29-,31-,33+,34-/m1/s1

Standard InChI Key:  KXJWRUZGKKGEGN-WGVFSBICSA-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: 606.76

Molecular Weight (Monoisotopic): 606.3417

AlogP: 4.76

#Rotatable Bonds: 8

Polar Surface Area: 146.80

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa:

CX LogP: 4.88

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.34

Np Likeness Score: 1.13

References

1. Albohy A, Mohan S, Zheng RB, Pinto BM, Cairo CW..  (2011)  Inhibitor selectivity of a new class of oseltamivir analogs against viral neuraminidase over human neuraminidase enzymes.,  19  (9): [PMID:21489803] [10.1016/j.bmc.2011.03.039]

Source

Source(1):

• Scientific Literature