ID: ALA4452574

Max Phase: Preclinical

Molecular Formula: C142H223N47O45S6

Molecular Weight: 3501.03

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](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]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C142H223N47O45S6/c1-8-70(5)111-136(231)178-82(46-69(3)4)124(219)172-77(26-13-16-38-143)119(214)170-78(27-14-17-39-144)122(217)182-93-64-236-237-65-94-132(227)169-76(29-19-41-153-140(147)148)114(209)158-56-105(199)166-85(49-100(146)194)115(210)159-57-104(198)165-84(48-74-34-36-75(193)37-35-74)125(220)181-92-63-235-239-67-96(185-128(223)88(52-110(206)207)177-130(225)91(62-192)179-127(222)87(51-109(204)205)176-121(216)81(31-21-43-155-142(151)152)171-120(215)80(173-131(93)226)30-20-42-154-141(149)150)138(233)188-44-22-32-98(188)134(229)162-55-102(196)163-72(7)113(208)180-95(133(228)187-112(71(6)9-2)137(232)183-94)66-238-240-68-97(139(234)189-45-23-33-99(189)135(230)174-79(123(218)186-111)28-15-18-40-145)184-126(221)83(47-73-24-11-10-12-25-73)164-103(197)54-156-101(195)53-157-116(211)86(50-108(202)203)175-129(224)90(61-191)168-107(201)58-160-117(212)89(60-190)167-106(200)59-161-118(92)213/h10-12,24-25,34-37,69-72,76-99,111-112,190-193H,8-9,13-23,26-33,38-68,143-145H2,1-7H3,(H2,146,194)(H,156,195)(H,157,211)(H,158,209)(H,159,210)(H,160,212)(H,161,213)(H,162,229)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,200)(H,168,201)(H,169,227)(H,170,214)(H,171,215)(H,172,219)(H,173,226)(H,174,230)(H,175,224)(H,176,216)(H,177,225)(H,178,231)(H,179,222)(H,180,208)(H,181,220)(H,182,217)(H,183,232)(H,184,221)(H,185,223)(H,186,218)(H,187,228)(H,202,203)(H,204,205)(H,206,207)(H4,147,148,153)(H4,149,150,154)(H4,151,152,155)/t70-,71-,72-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,111-,112-/m0/s1

Standard InChI Key:  HWAUMIDTNFTFFX-JRPNMGJBSA-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: 3501.03

Molecular Weight (Monoisotopic): 3498.4930

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