ID: ALA4748581

Max Phase: Preclinical

Molecular Formula: C125H197IN34O28

Molecular Weight: 2751.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCC(=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/C125H197IN34O28/c1-5-6-7-8-9-10-14-38-103(164)147-91(120(181)182)48-50-102(163)138-56-60-185-62-64-187-74-104(165)139-57-61-186-63-65-188-75-105(166)146-86(31-18-21-52-140-122(129)130)108(169)149-87(33-23-54-142-124(133)134)109(170)150-88(47-49-101(128)162)110(171)151-90(32-19-22-53-141-123(131)132)118(179)158-58-25-36-97(158)113(174)152-89(34-24-55-143-125(135)136)117(178)157(4)99(66-77(2)3)115(176)156-95(73-161)112(173)153-92(70-84-71-137-76-145-84)111(172)148-85(30-17-20-51-127)107(168)144-72-106(167)160-96-35-16-15-29-82(96)69-100(160)116(177)154-93(67-79-41-45-83(126)46-42-79)119(180)159-59-26-37-98(159)114(175)155-94(121(183)184)68-78-39-43-81(44-40-78)80-27-12-11-13-28-80/h11-13,27-28,39-46,71,76-77,82,85-100,161H,5-10,14-26,29-38,47-70,72-75,127H2,1-4H3,(H2,128,162)(H,137,145)(H,138,163)(H,139,165)(H,144,168)(H,146,166)(H,147,164)(H,148,172)(H,149,169)(H,150,170)(H,151,171)(H,152,174)(H,153,173)(H,154,177)(H,155,175)(H,156,176)(H,181,182)(H,183,184)(H4,129,130,140)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)/t82-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-/m0/s1

Standard InChI Key:  SZHGDJPNMBTLJA-JATCGGIVSA-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: 2751.06

Molecular Weight (Monoisotopic): 2749.4081

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