ID: ALA1084190

Max Phase: Preclinical

Molecular Formula: C76H117N25O21

Molecular Weight: 1716.93

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(C)C)C(=O)N[C@@H](CO)C(=O)O

Standard InChI:  InChI=1S/C76H117N25O21/c1-39(2)29-48(63(111)98-54(38-104)73(121)122)93-65(113)50(31-42-34-87-44-18-9-8-17-43(42)44)90-58(106)35-88-61(109)45(19-10-24-84-74(78)79)91-67(115)52(36-102)96-62(110)46(20-11-25-85-75(80)81)92-64(112)49(30-41-15-6-5-7-16-41)95-70(118)60(40(3)4)99-68(116)53(37-103)97-66(114)51(32-59(107)108)94-69(117)55-22-13-27-100(55)72(120)56-23-14-28-101(56)71(119)47(89-57(105)33-77)21-12-26-86-76(82)83/h5-9,15-18,34,39-40,45-56,60,87,102-104H,10-14,19-33,35-38,77H2,1-4H3,(H,88,109)(H,89,105)(H,90,106)(H,91,115)(H,92,112)(H,93,113)(H,94,117)(H,95,118)(H,96,110)(H,97,114)(H,98,111)(H,99,116)(H,107,108)(H,121,122)(H4,78,79,84)(H4,80,81,85)(H4,82,83,86)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,60-/m0/s1

Standard InChI Key:  YDRPGVIGNOKVDQ-WDSADFJJSA-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: 1716.93

Molecular Weight (Monoisotopic): 1715.8856

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