ID: ALA5201799

Max Phase: Preclinical

Molecular Formula: C147H217N39O34

Molecular Weight: 3074.59

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](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)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/C147H217N39O34/c1-84(2)72-93(152)124(197)177-107(75-87-32-11-6-12-33-87)139(212)182-111(79-91-80-160-83-164-91)140(213)181-110(78-90-47-49-92(187)50-48-90)138(211)174-99(52-58-117(154)189)130(203)171-98(51-57-116(153)188)129(202)167-95(39-18-22-64-149)127(200)170-101(54-60-119(156)191)132(205)175-103(41-20-24-66-151)142(215)184-69-27-44-113(184)144(217)183-68-26-43-112(183)141(214)163-82-122(194)166-106(74-86-30-9-5-10-31-86)135(208)169-97(56-62-123(195)196)125(198)162-81-121(193)165-94(38-17-21-63-148)126(199)179-109(77-89-36-15-8-16-37-89)137(210)173-100(53-59-118(155)190)131(204)172-102(55-61-120(157)192)133(206)180-108(76-88-34-13-7-14-35-88)136(209)168-96(40-19-23-65-150)128(201)178-105(73-85(3)4)134(207)176-104(42-25-67-161-147(158)159)143(216)185-70-28-45-114(185)145(218)186-71-29-46-115(186)146(219)220/h5-16,30-37,47-50,80,83-85,93-115,187H,17-29,38-46,51-79,81-82,148-152H2,1-4H3,(H2,153,188)(H2,154,189)(H2,155,190)(H2,156,191)(H2,157,192)(H,160,164)(H,162,198)(H,163,214)(H,165,193)(H,166,194)(H,167,202)(H,168,209)(H,169,208)(H,170,200)(H,171,203)(H,172,204)(H,173,210)(H,174,211)(H,175,205)(H,176,207)(H,177,197)(H,178,201)(H,179,199)(H,180,206)(H,181,213)(H,182,212)(H,195,196)(H,219,220)(H4,158,159,161)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1

Standard InChI Key:  NCKMVCHFXQTBIR-YZXGFTLRSA-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: 3074.59

Molecular Weight (Monoisotopic): 3072.6450

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