ID: ALA4566258

Max Phase: Preclinical

Molecular Formula: C138H223N49O45S6

Molecular Weight: 3481.00

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C138H223N49O45S6/c1-10-66(7)106-131(229)175-77(42-64(3)4)119(217)169-72(22-12-14-34-139)114(212)167-73(23-13-15-35-140)117(215)179-87-59-234-235-60-88-126(224)166-71(24-16-36-150-135(142)143)109(207)156-51-98(196)163-79(44-94(141)192)110(208)157-52-97(195)162-78(43-69-30-32-70(191)33-31-69)120(218)178-86-58-233-237-62-90(181-122(220)82(47-104(204)205)174-124(222)85(57-190)176-121(219)81(46-103(202)203)173-116(214)75(26-18-38-152-137(146)147)168-115(213)74(170-125(87)223)25-17-37-151-136(144)145)133(231)186-40-20-28-92(186)128(226)160-50-96(194)161-68(9)108(206)177-89(127(225)185-107(67(8)11-2)132(230)180-88)61-236-238-63-91(134(232)187-41-21-29-93(187)129(227)171-76(118(216)184-106)27-19-39-153-138(148)149)182-130(228)105(65(5)6)183-101(199)49-154-95(193)48-155-111(209)80(45-102(200)201)172-123(221)84(56-189)165-100(198)53-158-112(210)83(55-188)164-99(197)54-159-113(86)211/h30-33,64-68,71-93,105-107,188-191H,10-29,34-63,139-140H2,1-9H3,(H2,141,192)(H,154,193)(H,155,209)(H,156,207)(H,157,208)(H,158,210)(H,159,211)(H,160,226)(H,161,194)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,224)(H,167,212)(H,168,213)(H,169,217)(H,170,223)(H,171,227)(H,172,221)(H,173,214)(H,174,222)(H,175,229)(H,176,219)(H,177,206)(H,178,218)(H,179,215)(H,180,230)(H,181,220)(H,182,228)(H,183,199)(H,184,216)(H,185,225)(H,200,201)(H,202,203)(H,204,205)(H4,142,143,150)(H4,144,145,151)(H4,146,147,152)(H4,148,149,153)/t66-,67-,68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,105-,106-,107-/m0/s1

Standard InChI Key:  JLKXNSGSGNDORJ-OUKOKTFXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3481.00

Molecular Weight (Monoisotopic): 3478.4992

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. Swedberg JE, Ghani HA, Harris JM, de Veer SJ, Craik DJ..  (2018)  Potent, Selective, and Cell-Penetrating Inhibitors of Kallikrein-Related Peptidase 4 Based on the Cyclic Peptide MCoTI-II.,  9  (12): [PMID:30613336] [10.1021/acsmedchemlett.8b00422]

Source

Source(1):

• Scientific Literature