ID: ALA4862005

Max Phase: Preclinical

Molecular Formula: C83H137N25O39

Molecular Weight: 2109.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CNC(=O)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C83H137N25O39/c1-34(2)21-44(81(143)107-19-9-12-50(107)75(138)95-39(11-7-8-18-84)68(131)104-61(35(3)115)77(140)90-25-57(123)89-26-58(124)93-49(32-113)83(145)146)98-73(136)45(28-109)99-76(139)51-13-10-20-108(51)82(144)48(31-112)102-74(137)47(30-111)101-78(141)62(36(4)116)105-69(132)41(15-17-54(87)120)94-72(135)46(29-110)100-79(142)63(37(5)117)106-71(134)43(23-60(126)127)97-70(133)42(96-67(130)40(14-16-53(86)119)92-56(122)24-85)22-55(121)88-27-59(125)103-80-64(91-38(6)118)66(129)65(128)52(33-114)147-80/h34-37,39-52,61-66,80,109-117,128-129H,7-33,84-85H2,1-6H3,(H2,86,119)(H2,87,120)(H,88,121)(H,89,123)(H,90,140)(H,91,118)(H,92,122)(H,93,124)(H,94,135)(H,95,138)(H,96,130)(H,97,133)(H,98,136)(H,99,139)(H,100,142)(H,101,141)(H,102,137)(H,103,125)(H,104,131)(H,105,132)(H,106,134)(H,126,127)(H,145,146)/t35-,36-,37-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,61+,62+,63+,64-,65-,66-,80-/m1/s1

Standard InChI Key:  RBTCVHROCRUVLJ-RMDYKJTGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2109.15

Molecular Weight (Monoisotopic): 2107.9505

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. Prabhu SK, Li C, Zong G, Zhang R, Wang LX..  (2021)  Comparative studies on the substrate specificity and defucosylation activity of three α-l-fucosidases using synthetic fucosylated glycopeptides and glycoproteins as substrates.,  42  [PMID:34126284] [10.1016/j.bmc.2021.116243]

Source

Source(1):

• Scientific Literature