ID: ALA5204199

Max Phase: Preclinical

Molecular Formula: C147H208N26O43S2

Molecular Weight: 3091.55

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)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C147H208N26O43S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-30-120(181)152-57-22-21-27-104(163-138(202)108(51-55-126(189)190)166-143(207)113(72-89-33-40-93(175)41-34-89)169-137(201)107(50-54-125(187)188)161-123(184)80-215-68-66-212-63-61-154-130(194)91-37-46-98(101(74-91)146(210)211)128-99-47-44-95(177)75-117(99)216-118-76-96(178)45-48-100(118)128)135(199)165-109(52-56-127(191)192)139(203)170-112(71-88-31-38-92(174)39-32-88)142(206)164-106(49-53-124(185)186)131(195)155-62-64-213-65-67-214-79-122(183)153-58-23-20-26-103(132(196)157-77-119(148)180)160-121(182)78-158-133(197)115-83-217-81-97(179)82-218-84-116(173-134(198)102-28-24-59-151-102)145(209)168-111(70-86(4)5)141(205)171-114(73-90-35-42-94(176)43-36-90)144(208)167-110(69-85(2)3)140(204)159-87(6)129(193)162-105(136(200)172-115)29-25-60-156-147(149)150/h31-48,74-76,85-87,102-116,151,174-177H,7-30,49-73,77-84H2,1-6H3,(H2,148,180)(H,152,181)(H,153,183)(H,154,194)(H,155,195)(H,157,196)(H,158,197)(H,159,204)(H,160,182)(H,161,184)(H,162,193)(H,163,202)(H,164,206)(H,165,199)(H,166,207)(H,167,208)(H,168,209)(H,169,201)(H,170,203)(H,171,205)(H,172,200)(H,173,198)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,210,211)(H4,149,150,156)/t87-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-/m0/s1

Standard InChI Key:  JEYFESDOCVUCNG-LCRLSUSQSA-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: 3091.55

Molecular Weight (Monoisotopic): 3089.4330

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