ID: ALA4752419

Max Phase: Preclinical

Molecular Formula: C127H201IN34O28

Molecular Weight: 2779.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCC(=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/C127H201IN34O28/c1-5-6-7-8-9-10-11-12-16-40-105(166)149-93(122(183)184)50-52-104(165)140-58-62-187-64-66-189-76-106(167)141-59-63-188-65-67-190-77-107(168)148-88(33-20-23-54-142-124(131)132)110(171)151-89(35-25-56-144-126(135)136)111(172)152-90(49-51-103(130)164)112(173)153-92(34-21-24-55-143-125(133)134)120(181)160-60-27-38-99(160)115(176)154-91(36-26-57-145-127(137)138)119(180)159(4)101(68-79(2)3)117(178)158-97(75-163)114(175)155-94(72-86-73-139-78-147-86)113(174)150-87(32-19-22-53-129)109(170)146-74-108(169)162-98-37-18-17-31-84(98)71-102(162)118(179)156-95(69-81-43-47-85(128)48-44-81)121(182)161-61-28-39-100(161)116(177)157-96(123(185)186)70-80-41-45-83(46-42-80)82-29-14-13-15-30-82/h13-15,29-30,41-48,73,78-79,84,87-102,163H,5-12,16-28,31-40,49-72,74-77,129H2,1-4H3,(H2,130,164)(H,139,147)(H,140,165)(H,141,167)(H,146,170)(H,148,168)(H,149,166)(H,150,174)(H,151,171)(H,152,172)(H,153,173)(H,154,176)(H,155,175)(H,156,179)(H,157,177)(H,158,178)(H,183,184)(H,185,186)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)/t84-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-/m0/s1

Standard InChI Key:  VFFKQQRMJICZKZ-YRSRKIOTSA-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: 2779.12

Molecular Weight (Monoisotopic): 2777.4394

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