ID: ALA4740291

Max Phase: Preclinical

Molecular Formula: C119H183IN34O30

Molecular Weight: 2696.88

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)CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C119H183IN34O30/c1-70(2)59-92(109(172)150-88(66-155)106(169)147-85(63-77-64-131-69-139-77)105(168)142-78(22-9-12-44-121)101(164)138-65-99(161)154-89-27-8-7-21-75(89)62-93(154)110(173)148-86(60-72-32-36-76(120)37-33-72)113(176)153-52-18-29-91(153)108(171)149-87(115(179)180)61-71-30-34-74(35-31-71)73-19-5-4-6-20-73)151(3)111(174)82(26-16-48-137-119(129)130)146-107(170)90-28-17-51-152(90)112(175)83(24-11-14-46-135-117(125)126)145-104(167)81(38-40-94(122)156)144-103(166)80(25-15-47-136-118(127)128)143-102(165)79(23-10-13-45-134-116(123)124)140-98(160)68-184-58-56-182-54-50-133-97(159)67-183-57-55-181-53-49-132-95(157)41-39-84(114(177)178)141-96(158)42-43-100(162)163/h4-6,19-20,30-37,64,69-70,75,78-93,155H,7-18,21-29,38-63,65-68,121H2,1-3H3,(H2,122,156)(H,131,139)(H,132,157)(H,133,159)(H,138,164)(H,140,160)(H,141,158)(H,142,168)(H,143,165)(H,144,166)(H,145,167)(H,146,170)(H,147,169)(H,148,173)(H,149,171)(H,150,172)(H,162,163)(H,177,178)(H,179,180)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)/t75-,78-,79-,80+,81-,82+,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-/m0/s1

Standard InChI Key:  FSHDNAAOTDFCNE-CGAGTDCHSA-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: 2696.88

Molecular Weight (Monoisotopic): 2695.2884

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