ID: ALA4796441

Max Phase: Preclinical

Molecular Formula: C131H207IN34O30

Molecular Weight: 2865.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H](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)N(C)C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C131H207IN34O30/c1-82(2)71-104(121(184)162-100(78-167)118(181)159-97(75-89-76-143-81-151-89)117(180)154-90(34-21-24-56-133)113(176)150-77-111(173)166-101-39-20-19-33-87(101)74-105(166)122(185)160-98(72-84-46-50-88(132)51-47-84)125(188)165-64-30-41-103(165)120(183)161-99(127(191)192)73-83-44-48-86(49-45-83)85-31-15-14-16-32-85)163(3)123(186)94(38-28-60-149-131(141)142)158-119(182)102-40-29-63-164(102)124(187)95(36-23-26-58-147-129(137)138)157-116(179)93(52-54-106(134)168)156-115(178)92(37-27-59-148-130(139)140)155-114(177)91(35-22-25-57-146-128(135)136)152-110(172)80-196-70-68-194-66-62-145-109(171)79-195-69-67-193-65-61-144-107(169)55-53-96(126(189)190)153-108(170)42-17-12-10-8-6-4-5-7-9-11-13-18-43-112(174)175/h14-16,31-32,44-51,76,81-82,87,90-105,167H,4-13,17-30,33-43,52-75,77-80,133H2,1-3H3,(H2,134,168)(H,143,151)(H,144,169)(H,145,171)(H,150,176)(H,152,172)(H,153,170)(H,154,180)(H,155,177)(H,156,178)(H,157,179)(H,158,182)(H,159,181)(H,160,185)(H,161,183)(H,162,184)(H,174,175)(H,189,190)(H,191,192)(H4,135,136,146)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)/t87-,90-,91-,92+,93-,94+,95-,96-,97-,98-,99+,100-,101-,102-,103-,104-,105-/m0/s1

Standard InChI Key:  UQTHMRJPWUIRTN-XCMRIGOXSA-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: 2865.21

Molecular Weight (Monoisotopic): 2863.4762

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