ID: ALA5209454

Max Phase: Preclinical

Molecular Formula: C96H137N29O27S4

Molecular Weight: 2257.60

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O

Standard InChI:  InChI=1S/C96H137N29O27S4/c1-46(2)31-61-84(140)122-68(88(144)118-65(95(151)152)33-55-36-104-45-106-55)43-155-39-53-13-7-12-52(109-53)38-154-42-67(87(143)114-61)121-83(139)59(23-26-73(99)129)112-90(146)70-16-9-29-124(70)93(149)63(34-74(100)130)116-79(135)48(4)107-86(142)66-41-153-37-51-11-6-14-54(108-51)40-156-44-69(119-78(134)47(3)97)89(145)123-77(49(5)126)92(148)113-57(15-8-28-105-96(102)103)80(136)110-60(24-27-76(132)133)81(137)115-62(32-50-18-20-56(127)21-19-50)85(141)117-64(35-75(101)131)94(150)125-30-10-17-71(125)91(147)111-58(82(138)120-66)22-25-72(98)128/h6-7,11-14,18-21,36,45-49,57-71,77,126-127H,8-10,15-17,22-35,37-44,97H2,1-5H3,(H2,98,128)(H2,99,129)(H2,100,130)(H2,101,131)(H,104,106)(H,107,142)(H,110,136)(H,111,147)(H,112,146)(H,113,148)(H,114,143)(H,115,137)(H,116,135)(H,117,141)(H,118,144)(H,119,134)(H,120,138)(H,121,139)(H,122,140)(H,123,145)(H,132,133)(H,151,152)(H4,102,103,105)/t47-,48-,49+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,77-/m0/s1

Standard InChI Key:  FZVRFIYIHJDHAP-XTHXRYATSA-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: 2257.60

Molecular Weight (Monoisotopic): 2255.9122

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