ID: ALA1084188

Max Phase: Preclinical

Molecular Formula: C67H110N22O20S

Molecular Weight: 1575.82

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)C(C)C

Standard InChI:  InChI=1S/C67H110N22O20S/c1-32(2)25-41(81-56(98)38(78-53(95)34(5)68)13-9-20-74-67(71)72)58(100)84-44(30-90)65(107)88-22-11-15-46(88)60(102)86-52(36(7)91)62(104)79-39(19-24-110-8)57(99)85-51(33(3)4)61(103)83-43(26-37-28-73-31-76-37)64(106)87-21-10-14-45(87)59(101)82-42(27-49(70)93)55(97)75-29-50(94)77-35(6)54(96)80-40(17-18-48(69)92)63(105)89-23-12-16-47(89)66(108)109/h28,31-36,38-47,51-52,90-91H,9-27,29-30,68H2,1-8H3,(H2,69,92)(H2,70,93)(H,73,76)(H,75,97)(H,77,94)(H,78,95)(H,79,104)(H,80,96)(H,81,98)(H,82,101)(H,83,103)(H,84,100)(H,85,99)(H,86,102)(H,108,109)(H4,71,72,74)/t34-,35+,36-,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,51+,52+/m1/s1

Standard InChI Key:  VQFGEHYMAKKHGA-OEGBOMBXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1575.82

Molecular Weight (Monoisotopic): 1574.7987

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Matsubara T, Onishi A, Saito T, Shimada A, Inoue H, Taki T, Nagata K, Okahata Y, Sato T..  (2010)  Sialic acid-mimic peptides as hemagglutinin inhibitors for anti-influenza therapy.,  53  (11): [PMID:20476787] [10.1021/jm1002183]

Source

Source(1):

• Scientific Literature