ID: ALA4531700

Max Phase: Preclinical

Molecular Formula: C138H208N44O50S6

Molecular Weight: 3475.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccccc4)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](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCCN)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](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)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](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/C138H208N44O50S6/c1-8-63(5)109-135(230)172-76(39-62(3)4)123(218)166-71(26-31-93(140)187)118(213)165-75(30-35-97(144)191)121(216)176-87-57-234-236-59-89-132(227)162-69(19-13-14-36-139)112(207)151-49-103(197)159-79(42-98(145)192)113(208)152-50-102(196)158-78(41-67-22-24-68(186)25-23-67)124(219)175-86-56-233-238-61-91(179-127(222)82(45-108(204)205)171-129(224)85(55-185)173-126(221)81(44-107(202)203)170-120(215)74(29-34-96(143)190)164-119(214)73(168-130(87)225)28-33-95(142)189)137(232)182-38-16-21-92(182)134(229)155-48-100(194)156-65(7)111(206)174-90(133(228)181-110(64(6)9-2)136(231)178-89)60-237-235-58-88(131(226)167-72(27-32-94(141)188)117(212)163-70(122(217)180-109)20-15-37-148-138(146)147)177-125(220)77(40-66-17-11-10-12-18-66)157-101(195)47-149-99(193)46-150-114(209)80(43-106(200)201)169-128(223)84(54-184)161-105(199)51-153-115(210)83(53-183)160-104(198)52-154-116(86)211/h10-12,17-18,22-25,62-65,69-92,109-110,183-186H,8-9,13-16,19-21,26-61,139H2,1-7H3,(H2,140,187)(H2,141,188)(H2,142,189)(H2,143,190)(H2,144,191)(H2,145,192)(H,149,193)(H,150,209)(H,151,207)(H,152,208)(H,153,210)(H,154,211)(H,155,229)(H,156,194)(H,157,195)(H,158,196)(H,159,197)(H,160,198)(H,161,199)(H,162,227)(H,163,212)(H,164,214)(H,165,213)(H,166,218)(H,167,226)(H,168,225)(H,169,223)(H,170,215)(H,171,224)(H,172,230)(H,173,221)(H,174,206)(H,175,219)(H,176,216)(H,177,220)(H,178,231)(H,179,222)(H,180,217)(H,181,228)(H,200,201)(H,202,203)(H,204,205)(H4,146,147,148)/t63-,64-,65-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,109-,110-/m0/s1

Standard InChI Key:  KHTRPJFHQNRISN-SUQRTAHISA-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: 3475.84

Molecular Weight (Monoisotopic): 3473.3410

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