ID: ALA4753509

Max Phase: Preclinical

Molecular Formula: C119H185IN34O28

Molecular Weight: 2666.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC(=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/C119H185IN34O28/c1-5-21-97(158)141-85(114(175)176)42-44-96(157)132-50-54-179-56-58-181-68-98(159)133-51-55-180-57-59-182-69-99(160)140-80(26-12-15-46-134-116(123)124)102(163)143-81(28-17-48-136-118(127)128)103(164)144-82(41-43-95(122)156)104(165)145-84(27-13-16-47-135-117(125)126)112(173)152-52-19-31-91(152)107(168)146-83(29-18-49-137-119(129)130)111(172)151(4)93(60-71(2)3)109(170)150-89(67-155)106(167)147-86(64-78-65-131-70-139-78)105(166)142-79(25-11-14-45-121)101(162)138-66-100(161)154-90-30-10-9-24-76(90)63-94(154)110(171)148-87(61-73-35-39-77(120)40-36-73)113(174)153-53-20-32-92(153)108(169)149-88(115(177)178)62-72-33-37-75(38-34-72)74-22-7-6-8-23-74/h6-8,22-23,33-40,65,70-71,76,79-94,155H,5,9-21,24-32,41-64,66-69,121H2,1-4H3,(H2,122,156)(H,131,139)(H,132,157)(H,133,159)(H,138,162)(H,140,160)(H,141,158)(H,142,166)(H,143,163)(H,144,164)(H,145,165)(H,146,168)(H,147,167)(H,148,171)(H,149,169)(H,150,170)(H,175,176)(H,177,178)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)/t76-,79-,80-,81+,82-,83+,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,94-/m0/s1

Standard InChI Key:  WGESEVVNWGLOMP-KUMCOXFNSA-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: 2666.90

Molecular Weight (Monoisotopic): 2665.3142

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