ID: ALA4751429

Max Phase: Preclinical

Molecular Formula: C123H193IN34O28

Molecular Weight: 2723.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC(=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/C123H193IN34O28/c1-5-6-7-8-12-36-101(162)145-89(118(179)180)46-48-100(161)136-54-58-183-60-62-185-72-102(163)137-55-59-184-61-63-186-73-103(164)144-84(29-16-19-50-138-120(127)128)106(167)147-85(31-21-52-140-122(131)132)107(168)148-86(45-47-99(126)160)108(169)149-88(30-17-20-51-139-121(129)130)116(177)156-56-23-34-95(156)111(172)150-87(32-22-53-141-123(133)134)115(176)155(4)97(64-75(2)3)113(174)154-93(71-159)110(171)151-90(68-82-69-135-74-143-82)109(170)146-83(28-15-18-49-125)105(166)142-70-104(165)158-94-33-14-13-27-80(94)67-98(158)114(175)152-91(65-77-39-43-81(124)44-40-77)117(178)157-57-24-35-96(157)112(173)153-92(119(181)182)66-76-37-41-79(42-38-76)78-25-10-9-11-26-78/h9-11,25-26,37-44,69,74-75,80,83-98,159H,5-8,12-24,27-36,45-68,70-73,125H2,1-4H3,(H2,126,160)(H,135,143)(H,136,161)(H,137,163)(H,142,166)(H,144,164)(H,145,162)(H,146,170)(H,147,167)(H,148,168)(H,149,169)(H,150,172)(H,151,171)(H,152,175)(H,153,173)(H,154,174)(H,179,180)(H,181,182)(H4,127,128,138)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)/t80-,83-,84-,85+,86-,87+,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-/m0/s1

Standard InChI Key:  GNUFYQITINJLPN-ZTPODBFVSA-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: 2723.01

Molecular Weight (Monoisotopic): 2721.3768

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