ID: ALA4785561

Max Phase: Preclinical

Molecular Formula: C125H195IN34O30

Molecular Weight: 2781.05

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)CCCCCCCCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C125H195IN34O30/c1-76(2)65-98(115(178)156-94(72-161)112(175)153-91(69-83-70-137-75-145-83)111(174)148-84(28-15-18-50-127)107(170)144-71-105(167)160-95-33-14-13-27-81(95)68-99(160)116(179)154-92(66-78-40-44-82(126)45-41-78)119(182)159-58-24-35-97(159)114(177)155-93(121(185)186)67-77-38-42-80(43-39-77)79-25-9-8-10-26-79)157(3)117(180)88(32-22-54-143-125(135)136)152-113(176)96-34-23-57-158(96)118(181)89(30-17-20-52-141-123(131)132)151-110(173)87(46-48-100(128)162)150-109(172)86(31-21-53-142-124(133)134)149-108(171)85(29-16-19-51-140-122(129)130)146-104(166)74-190-64-62-188-60-56-139-103(165)73-189-63-61-187-59-55-138-101(163)49-47-90(120(183)184)147-102(164)36-11-6-4-5-7-12-37-106(168)169/h8-10,25-26,38-45,70,75-76,81,84-99,161H,4-7,11-24,27-37,46-69,71-74,127H2,1-3H3,(H2,128,162)(H,137,145)(H,138,163)(H,139,165)(H,144,170)(H,146,166)(H,147,164)(H,148,174)(H,149,171)(H,150,172)(H,151,173)(H,152,176)(H,153,175)(H,154,179)(H,155,177)(H,156,178)(H,168,169)(H,183,184)(H,185,186)(H4,129,130,140)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)/t81-,84-,85-,86+,87-,88+,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-/m0/s1

Standard InChI Key:  DWYNNXITSWEIIQ-GYFSBXTESA-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: 2781.05

Molecular Weight (Monoisotopic): 2779.3823

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