ID: ALA5189180

Max Phase: Preclinical

Molecular Formula: C138H200N36O30S2

Molecular Weight: 2907.47

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C138H200N36O30S2/c1-78(2)64-89(142)116(182)163-100(67-83-32-13-8-14-33-83)127(193)168-103(71-87-72-148-77-152-87)129(195)167-99(70-86-46-48-88(175)49-47-86)123(189)153-80(5)115(181)157-94(51-54-111(144)177)122(188)169-104-75-205-206-76-105(131(197)161-95(52-55-112(145)178)121(187)166-101(68-84-34-15-9-16-35-84)126(192)159-92(40-21-24-58-141)120(186)164-97(65-79(3)4)124(190)162-96(41-25-59-149-138(146)147)134(200)173-62-28-44-108(173)136(202)174-63-29-45-109(174)137(203)204)170-128(194)102(69-85-36-17-10-18-37-85)165-119(185)91(39-20-23-57-140)155-113(179)73-150-117(183)90(38-19-22-56-139)158-125(191)98(66-82-30-11-7-12-31-82)156-114(180)74-151-132(198)106-42-26-60-171(106)135(201)107-43-27-61-172(107)133(199)81(6)154-118(184)93(160-130(104)196)50-53-110(143)176/h7-18,30-37,46-49,72,77-81,89-109,175H,19-29,38-45,50-71,73-76,139-142H2,1-6H3,(H2,143,176)(H2,144,177)(H2,145,178)(H,148,152)(H,150,183)(H,151,198)(H,153,189)(H,154,184)(H,155,179)(H,156,180)(H,157,181)(H,158,191)(H,159,192)(H,160,196)(H,161,197)(H,162,190)(H,163,182)(H,164,186)(H,165,185)(H,166,187)(H,167,195)(H,168,193)(H,169,188)(H,170,194)(H,203,204)(H4,146,147,149)/t80-,81-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1

Standard InChI Key:  PYUZNSIOTQRUFS-FJLKTBADSA-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: 2907.47

Molecular Weight (Monoisotopic): 2905.4673

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. Reynaud S, Laurin SA, Ciolek J, Barbe P, Van Baelen AC, Susset M, Blondel F, Ghazarian M, Boeri J, Vanden Driessche M, Upert G, Mourier G, Kessler P, Konnert L, Beroud R, Keck M, Servent D, Bouvier M, Gilles N..  (2022)  From a Cone Snail Toxin to a Competitive MC4R Antagonist.,  65  (18.0): [PMID:36063022] [10.1021/acs.jmedchem.2c00786]

Source

Source(1):

• Scientific Literature