ID: ALA4791768

Max Phase: Preclinical

Molecular Formula: C129H205IN34O28

Molecular Weight: 2807.17

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=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/C129H205IN34O28/c1-5-6-7-8-9-10-11-12-13-14-18-42-107(168)151-95(124(185)186)52-54-106(167)142-60-64-189-66-68-191-78-108(169)143-61-65-190-67-69-192-79-109(170)150-90(35-22-25-56-144-126(133)134)112(173)153-91(37-27-58-146-128(137)138)113(174)154-92(51-53-105(132)166)114(175)155-94(36-23-26-57-145-127(135)136)122(183)162-62-29-40-101(162)117(178)156-93(38-28-59-147-129(139)140)121(182)161(4)103(70-81(2)3)119(180)160-99(77-165)116(177)157-96(74-88-75-141-80-149-88)115(176)152-89(34-21-24-55-131)111(172)148-76-110(171)164-100-39-20-19-33-86(100)73-104(164)120(181)158-97(71-83-45-49-87(130)50-46-83)123(184)163-63-30-41-102(163)118(179)159-98(125(187)188)72-82-43-47-85(48-44-82)84-31-16-15-17-32-84/h15-17,31-32,43-50,75,80-81,86,89-104,165H,5-14,18-30,33-42,51-74,76-79,131H2,1-4H3,(H2,132,166)(H,141,149)(H,142,167)(H,143,169)(H,148,172)(H,150,170)(H,151,168)(H,152,176)(H,153,173)(H,154,174)(H,155,175)(H,156,178)(H,157,177)(H,158,181)(H,159,179)(H,160,180)(H,185,186)(H,187,188)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)/t86-,89-,90-,91+,92-,93+,94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-/m0/s1

Standard InChI Key:  RKRITYTXPFBPNR-JZLKEKCXSA-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: 2807.17

Molecular Weight (Monoisotopic): 2805.4707

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