ID: ALA4791658

Max Phase: Preclinical

Molecular Formula: C117H181IN34O28

Molecular Weight: 2638.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)O

Standard InChI:  InChI=1S/C117H181IN34O28/c1-69(2)58-92(107(168)148-88(65-153)104(165)145-85(62-77-63-129-68-137-77)103(164)140-78(23-10-13-43-119)99(160)136-64-98(159)152-89-28-9-8-22-75(89)61-93(152)108(169)146-86(59-72-33-37-76(118)38-34-72)111(172)151-51-19-30-91(151)106(167)147-87(113(175)176)60-71-31-35-74(36-32-71)73-20-6-5-7-21-73)149(4)109(170)82(27-17-47-135-117(127)128)144-105(166)90-29-18-50-150(90)110(171)83(25-12-15-45-133-115(123)124)143-102(163)81(39-41-94(120)155)142-101(162)80(26-16-46-134-116(125)126)141-100(161)79(24-11-14-44-132-114(121)122)139-97(158)67-180-57-55-178-53-49-131-96(157)66-179-56-54-177-52-48-130-95(156)42-40-84(112(173)174)138-70(3)154/h5-7,20-21,31-38,63,68-69,75,78-93,153H,8-19,22-30,39-62,64-67,119H2,1-4H3,(H2,120,155)(H,129,137)(H,130,156)(H,131,157)(H,136,160)(H,138,154)(H,139,158)(H,140,164)(H,141,161)(H,142,162)(H,143,163)(H,144,166)(H,145,165)(H,146,169)(H,147,167)(H,148,168)(H,173,174)(H,175,176)(H4,121,122,132)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)/t75-,78-,79-,80+,81-,82+,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-/m0/s1

Standard InChI Key:  ANIKCRQFWYKOQG-CGAGTDCHSA-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: 2638.85

Molecular Weight (Monoisotopic): 2637.2829

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. Reed AB,Lanman BA,Holder JR,Yang BH,Ma J,Humphreys SC,Wang Z,Chan JCY,Miranda LP,Swaminath G,Allen JG.  (2020)  Half-life extension of peptidic APJ agonists by N-terminal lipid conjugation.,  30  (21.0): [PMID:32858124] [10.1016/j.bmcl.2020.127499]

Source

Source(1):

• Scientific Literature