ID: ALA5203652

Max Phase: Preclinical

Molecular Formula: C143H199N27O45S2

Molecular Weight: 3080.44

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C143H199N27O45S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-115(180)149-55-18-17-23-98(159-133(200)103(48-53-122(189)190)163-137(204)106(68-84-29-36-88(173)37-30-84)165-132(199)101(47-52-121(187)188)157-119(184)77-214-66-64-211-61-58-151-126(193)86-33-42-93(96(70-86)142(209)210)124-94-43-40-90(175)71-111(94)215-112-72-91(176)41-44-95(112)124)130(197)162-104(49-54-123(191)192)134(201)166-105(67-83-27-34-87(172)35-28-83)136(203)160-100(46-51-120(185)186)127(194)152-59-62-212-63-65-213-76-118(183)150-56-19-16-22-97(128(195)154-74-114(146)179)156-117(182)75-155-129(196)108-80-216-78-92(177)79-217-81-109(158-116(181)73-144)138(205)169-125(82(2)171)140(207)164-99(24-20-57-153-143(147)148)131(198)161-102(45-50-113(145)178)135(202)167-107(69-85-31-38-89(174)39-32-85)141(208)170-60-21-25-110(170)139(206)168-108/h27-44,70-72,82,97-110,125,171-175H,3-26,45-69,73-81,144H2,1-2H3,(H2,145,178)(H2,146,179)(H,149,180)(H,150,183)(H,151,193)(H,152,194)(H,154,195)(H,155,196)(H,156,182)(H,157,184)(H,158,181)(H,159,200)(H,160,203)(H,161,198)(H,162,197)(H,163,204)(H,164,207)(H,165,199)(H,166,201)(H,167,202)(H,168,206)(H,169,205)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,209,210)(H4,147,148,153)/t82-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,125+/m1/s1

Standard InChI Key:  FYWPIBWNEIANCT-BZHUYTBPSA-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: 3080.44

Molecular Weight (Monoisotopic): 3078.3555

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. Gonschorek P, Zorzi A, Maric T, Le Jeune M, Schüttel M, Montagnon M, Gómez-Ojea R, Vollmar DP, Whitfield C, Reymond L, Carle V, Verma H, Schilling O, Hovnanian A, Heinis C..  (2022)  Phage Display Selected Cyclic Peptide Inhibitors of Kallikrein-Related Peptidases 5 and 7 and Their In Vivo Delivery to the Skin.,  65  (14.0): [PMID:35653695] [10.1021/acs.jmedchem.2c00306]

Source

Source(1):

• Scientific Literature