ID: ALA4781615

Max Phase: Preclinical

Molecular Formula: C131H209IN34O28

Molecular Weight: 2835.23

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=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/C131H209IN34O28/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-44-109(170)153-97(126(187)188)54-56-108(169)144-62-66-191-68-70-193-80-110(171)145-63-67-192-69-71-194-81-111(172)152-92(37-24-27-58-146-128(135)136)114(175)155-93(39-29-60-148-130(139)140)115(176)156-94(53-55-107(134)168)116(177)157-96(38-25-28-59-147-129(137)138)124(185)164-64-31-42-103(164)119(180)158-95(40-30-61-149-131(141)142)123(184)163(4)105(72-83(2)3)121(182)162-101(79-167)118(179)159-98(76-90-77-143-82-151-90)117(178)154-91(36-23-26-57-133)113(174)150-78-112(173)166-102-41-22-21-35-88(102)75-106(166)122(183)160-99(73-85-47-51-89(132)52-48-85)125(186)165-65-32-43-104(165)120(181)161-100(127(189)190)74-84-45-49-87(50-46-84)86-33-18-17-19-34-86/h17-19,33-34,45-52,77,82-83,88,91-106,167H,5-16,20-32,35-44,53-76,78-81,133H2,1-4H3,(H2,134,168)(H,143,151)(H,144,169)(H,145,171)(H,150,174)(H,152,172)(H,153,170)(H,154,178)(H,155,175)(H,156,176)(H,157,177)(H,158,180)(H,159,179)(H,160,183)(H,161,181)(H,162,182)(H,187,188)(H,189,190)(H4,135,136,146)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)/t88-,91-,92-,93+,94-,95+,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-/m0/s1

Standard InChI Key:  BUDKLOQRAPRGJV-ZSBQYRKRSA-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: 2835.23

Molecular Weight (Monoisotopic): 2833.5020

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