ID: ALA5196784

Max Phase: Preclinical

Molecular Formula: C148H224N40O42

Molecular Weight: 3235.66

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C148H224N40O42/c1-19-76(10)119(146(229)168-81(15)126(209)178-106(62-88-65-158-93-38-27-26-37-91(88)93)138(221)181-102(58-73(4)5)139(222)186-118(75(8)9)145(228)176-95(39-28-30-54-149)130(213)160-68-111(194)170-94(121(153)204)41-32-56-157-148(154)155)187-140(223)105(60-86-35-24-21-25-36-86)182-135(218)100(49-53-115(200)201)175-134(217)96(40-29-31-55-150)172-124(207)79(13)164-122(205)78(12)166-133(216)99(46-50-109(152)192)171-112(195)69-161-132(215)98(48-52-114(198)199)174-136(219)101(57-72(2)3)180-137(220)103(61-87-42-44-90(191)45-43-87)183-143(226)108(70-189)184-128(211)83(17)167-144(227)117(74(6)7)185-142(225)107(64-116(202)203)179-127(210)82(16)169-147(230)120(84(18)190)188-141(224)104(59-85-33-22-20-23-34-85)177-123(206)77(11)163-110(193)67-159-131(214)97(47-51-113(196)197)173-125(208)80(14)165-129(212)92(151)63-89-66-156-71-162-89/h20-27,33-38,42-45,65-66,71-84,92,94-108,117-120,158,189-191H,19,28-32,39-41,46-64,67-70,149-151H2,1-18H3,(H2,152,192)(H2,153,204)(H,156,162)(H,159,214)(H,160,213)(H,161,215)(H,163,193)(H,164,205)(H,165,212)(H,166,216)(H,167,227)(H,168,229)(H,169,230)(H,170,194)(H,171,195)(H,172,207)(H,173,208)(H,174,219)(H,175,217)(H,176,228)(H,177,206)(H,178,209)(H,179,210)(H,180,220)(H,181,221)(H,182,218)(H,183,226)(H,184,211)(H,185,225)(H,186,222)(H,187,223)(H,188,224)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H4,154,155,157)/t76-,77-,78-,79-,80-,81-,82-,83-,84+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-/m0/s1

Standard InChI Key:  AGFIVFAHJARVCU-XHFWXOQVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3235.66

Molecular Weight (Monoisotopic): 3233.6622

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. Wang P, Hill TA, Mitchell J, Fitzsimmons RL, Xu W, Loh Z, Suen JY, Lim J, Iyer A, Fairlie DP..  (2022)  Modifying a Hydroxyl Patch in Glucagon-like Peptide 1 Produces Biased Agonists with Unique Signaling Profiles.,  65  (17.0): [PMID:35984914] [10.1021/acs.jmedchem.2c00653]

Source

Source(1):

• Scientific Literature