ID: ALA4446504

Max Phase: Preclinical

Molecular Formula: C136H222N50O48S6

Molecular Weight: 3517.98

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O

Standard InChI:  InChI=1S/C136H222N50O48S6/c1-8-63(5)104-129(230)174-75(39-62(3)4)117(218)169-69(19-10-12-32-137)111(212)167-70(20-11-13-33-138)114(215)180-86-57-236-238-59-88-125(226)166-68(21-14-34-150-133(142)143)107(208)155-48-98(198)163-77(41-93(141)193)108(209)156-49-97(197)162-76(40-66-26-28-67(191)29-27-66)118(219)179-85(110(211)158-51-99(199)164-81(52-187)109(210)157-50-100(200)165-82(53-188)121(222)175-80(132(233)234)44-103(205)206)56-235-240-61-90(183-120(221)79(43-102(203)204)173-123(224)84(55-190)176-119(220)78(42-101(201)202)172-113(214)72(23-16-36-152-135(146)147)168-112(213)71(171-124(86)225)22-15-35-151-134(144)145)131(232)186-38-18-25-91(186)128(229)159-47-95(195)160-65(7)106(207)178-89(127(228)185-105(64(6)9-2)130(231)182-88)60-239-237-58-87(181-115(216)74(30-31-92(140)192)161-96(196)46-154-94(194)45-139)126(227)177-83(54-189)122(223)170-73(116(217)184-104)24-17-37-153-136(148)149/h26-29,62-65,68-91,104-105,187-191H,8-25,30-61,137-139H2,1-7H3,(H2,140,192)(H2,141,193)(H,154,194)(H,155,208)(H,156,209)(H,157,210)(H,158,211)(H,159,229)(H,160,195)(H,161,196)(H,162,197)(H,163,198)(H,164,199)(H,165,200)(H,166,226)(H,167,212)(H,168,213)(H,169,218)(H,170,223)(H,171,225)(H,172,214)(H,173,224)(H,174,230)(H,175,222)(H,176,220)(H,177,227)(H,178,207)(H,179,219)(H,180,215)(H,181,216)(H,182,231)(H,183,221)(H,184,217)(H,185,228)(H,201,202)(H,203,204)(H,205,206)(H,233,234)(H4,142,143,150)(H4,144,145,151)(H4,146,147,152)(H4,148,149,153)/t63-,64-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-,87+,88-,89+,90-,91-,104-,105-/m0/s1

Standard InChI Key:  LCMSWGVHKJDKHX-ZFWCQMGFSA-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: 3517.98

Molecular Weight (Monoisotopic): 3515.4792

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, Mahatmanto T, Abdul Ghani H, de Veer SJ, Schroeder CI, Harris JM, Craik DJ..  (2016)  Substrate-Guided Design of Selective FXIIa Inhibitors Based on the Plant-Derived Momordica cochinchinensis Trypsin Inhibitor-II (MCoTI-II) Scaffold.,  59  (15): [PMID:27434175] [10.1021/acs.jmedchem.6b00557]

Source

Source(1):

• Scientific Literature