ID: ALA5201793

Max Phase: Preclinical

Molecular Formula: C153H234N40O41

Molecular Weight: 3289.79

Representations

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

Standard InChI:  InChI=1S/C153H234N40O41/c1-21-81(15)124(151(233)171-85(19)130(212)182-111(67-90-70-163-98-43-32-31-42-93(90)98)143(225)184-107(63-77(7)8)144(226)190-123(80(13)14)150(232)181-100(44-33-35-59-154)132(214)164-72-114(197)172-99(126(158)208)46-37-61-162-153(159)160)192-145(227)109(64-87-38-27-25-28-39-87)186-140(222)105(54-58-119(204)205)180-139(221)101(45-34-36-60-155)177-128(210)83(17)168-127(209)82(16)170-138(220)104(51-55-113(157)196)173-115(198)73-165-134(216)103(53-57-118(202)203)179-141(223)106(62-76(5)6)183-142(224)108(66-89-47-49-92(195)50-48-89)185-136(218)95(22-2)174-135(217)96(23-3)175-149(231)122(79(11)12)191-147(229)112(69-120(206)207)187-137(219)97(24-4)176-152(234)125(86(20)194)193-146(228)110(65-88-40-29-26-30-41-88)188-148(230)121(78(9)10)189-116(199)74-166-133(215)102(52-56-117(200)201)178-129(211)84(18)169-131(213)94(156)68-91-71-161-75-167-91/h25-32,38-43,47-50,70-71,75-86,94-97,99-112,121-125,163,194-195H,21-24,33-37,44-46,51-69,72-74,154-156H2,1-20H3,(H2,157,196)(H2,158,208)(H,161,167)(H,164,214)(H,165,216)(H,166,215)(H,168,209)(H,169,213)(H,170,220)(H,171,233)(H,172,197)(H,173,198)(H,174,217)(H,175,231)(H,176,234)(H,177,210)(H,178,211)(H,179,223)(H,180,221)(H,181,232)(H,182,212)(H,183,224)(H,184,225)(H,185,218)(H,186,222)(H,187,219)(H,188,230)(H,189,199)(H,190,226)(H,191,229)(H,192,227)(H,193,228)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H4,159,160,162)/t81-,82-,83-,84-,85-,86+,94-,95-,96-,97-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-,125-/m0/s1

Standard InChI Key:  HWVFWAOBXHFIOD-BRLXHWNCSA-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: 3289.79

Molecular Weight (Monoisotopic): 3287.7455

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