ID: ALA5218509

Max Phase: Preclinical

Molecular Formula: C152H232N44O47

Molecular Weight: 3427.79

Representations

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

Standard InChI:  InChI=1S/C152H232N44O47/c1-14-75(9)120(147(240)177-90(31-21-23-49-153)126(219)168-66-113(159)207)194-139(232)98(54-73(5)6)180-135(228)102(58-83-64-167-89-30-20-19-29-87(83)89)183-132(225)96(45-48-115(209)210)178-148(241)121(76(10)15-2)195-140(233)100(55-80-27-17-16-18-28-80)182-137(230)104(61-116(211)212)184-131(224)95(44-47-111(157)205)172-124(217)77(11)171-128(221)92(33-25-51-165-151(160)161)173-129(222)93(34-26-52-166-152(162)163)175-144(237)108(69-198)190-138(231)105(62-117(213)214)185-133(226)97(53-72(3)4)179-134(227)99(56-81-35-39-85(202)40-36-81)181-130(223)91(32-22-24-50-154)174-145(238)109(70-199)191-146(239)119(74(7)8)193-142(235)106(63-118(215)216)186-136(229)103(60-112(158)206)188-150(243)123(79(13)201)196-141(234)101(57-82-37-41-86(203)42-38-82)187-149(242)122(78(12)200)192-114(208)67-169-127(220)94(43-46-110(156)204)176-143(236)107(68-197)189-125(218)88(155)59-84-65-164-71-170-84/h16-20,27-30,35-42,64-65,71-79,88,90-109,119-123,167,197-203H,14-15,21-26,31-34,43-63,66-70,153-155H2,1-13H3,(H2,156,204)(H2,157,205)(H2,158,206)(H2,159,207)(H,164,170)(H,168,219)(H,169,220)(H,171,221)(H,172,217)(H,173,222)(H,174,238)(H,175,237)(H,176,236)(H,177,240)(H,178,241)(H,179,227)(H,180,228)(H,181,223)(H,182,230)(H,183,225)(H,184,224)(H,185,226)(H,186,229)(H,187,242)(H,188,243)(H,189,218)(H,190,231)(H,191,239)(H,192,208)(H,193,235)(H,194,232)(H,195,233)(H,196,234)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,160,161,165)(H4,162,163,166)/t75-,76-,77-,78+,79+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,119-,120-,121-,122-,123-/m0/s1

Standard InChI Key:  NAJVEKKZERRFDY-JPWWGKJHSA-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: 3427.79

Molecular Weight (Monoisotopic): 3425.7117

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. Jiang N, Jing L, Li Q, Su S, Yang Q, Zhou F, Chen X, Han J, Tang C, Tang W..  (2021)  Design of novel Xenopus GLP-1-based dual glucagon-like peptide 1 (GLP-1)/glucagon receptor agonists.,  212  [PMID:33422984] [10.1016/j.ejmech.2020.113118]

Source

Source(1):

• Scientific Literature