ID: ALA4543437

Max Phase: Preclinical

Molecular Formula: C138H224N48O46S6

Molecular Weight: 3484.00

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](CCCCN)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C138H224N48O46S6/c1-10-66(7)107-133(230)175-78(42-64(3)4)121(218)169-72(22-12-15-35-139)115(212)166-73(23-13-16-36-140)118(215)179-88-59-234-236-61-90-128(225)165-71(25-18-38-150-136(144)145)110(207)155-51-99(196)162-80(44-95(143)192)111(208)156-52-98(195)161-79(43-69-29-31-70(190)32-30-69)122(219)178-87-58-233-238-63-92(182-124(221)83(47-105(204)205)174-126(223)86(57-189)176-123(220)82(46-104(202)203)173-117(214)76(27-20-40-152-138(148)149)168-116(213)75(170-127(88)224)26-19-39-151-137(146)147)135(232)186-41-21-28-93(186)131(228)159-50-97(194)160-68(9)109(206)177-91(130(227)185-108(67(8)11-2)134(231)181-90)62-237-235-60-89(129(226)171-77(33-34-94(142)191)119(216)167-74(120(217)184-107)24-14-17-37-141)180-132(229)106(65(5)6)183-102(199)49-153-96(193)48-154-112(209)81(45-103(200)201)172-125(222)85(56-188)164-101(198)53-157-113(210)84(55-187)163-100(197)54-158-114(87)211/h29-32,64-68,71-93,106-108,187-190H,10-28,33-63,139-141H2,1-9H3,(H2,142,191)(H2,143,192)(H,153,193)(H,154,209)(H,155,207)(H,156,208)(H,157,210)(H,158,211)(H,159,228)(H,160,194)(H,161,195)(H,162,196)(H,163,197)(H,164,198)(H,165,225)(H,166,212)(H,167,216)(H,168,213)(H,169,218)(H,170,224)(H,171,226)(H,172,222)(H,173,214)(H,174,223)(H,175,230)(H,176,220)(H,177,206)(H,178,219)(H,179,215)(H,180,229)(H,181,231)(H,182,221)(H,183,199)(H,184,217)(H,185,227)(H,200,201)(H,202,203)(H,204,205)(H4,144,145,150)(H4,146,147,151)(H4,148,149,152)/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-,106-,107-,108-/m0/s1

Standard InChI Key:  AHQSLVGRHOJLQM-MJADCEIISA-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: 3484.00

Molecular Weight (Monoisotopic): 3481.4989

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