ID: ALA4590811

Max Phase: Preclinical

Molecular Formula: C151H234N52O47S6

Molecular Weight: 3722.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)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](Cc4c[nH]c5ccccc45)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/C151H234N52O47S6/c1-6-73(3)118-144(246)192-92(52-78-57-170-82-28-12-11-26-80(78)82)134(236)186-84(29-14-17-43-153)126(228)184-85(30-15-18-44-154)129(231)197-101-68-252-254-70-103-140(242)183-83(31-19-45-166-148(158)159)122(224)172-60-112(213)180-93(53-108(157)209)123(225)173-61-111(212)179-90(51-77-36-38-79(207)39-37-77)132(234)196-100(125(227)175-63-113(214)181-97(64-204)124(226)174-62-114(215)182-98(65-205)137(239)193-96(147(249)250)56-117(220)221)67-251-256-72-105(200-136(238)95(55-116(218)219)191-138(240)99(66-206)194-135(237)94(54-115(216)217)190-128(230)87(33-21-47-168-150(162)163)185-127(229)86(188-139(101)241)32-20-46-167-149(160)161)146(248)203-49-23-35-106(203)143(245)176-58-109(210)177-75(5)120(222)195-104(142(244)202-119(74(4)7-2)145(247)199-103)71-255-253-69-102(198-130(232)89(40-41-107(156)208)178-110(211)59-171-121(223)81(155)27-13-16-42-152)141(243)189-91(50-76-24-9-8-10-25-76)133(235)187-88(131(233)201-118)34-22-48-169-151(164)165/h8-12,24-26,28,36-39,57,73-75,81,83-106,118-119,170,204-207H,6-7,13-23,27,29-35,40-56,58-72,152-155H2,1-5H3,(H2,156,208)(H2,157,209)(H,171,223)(H,172,224)(H,173,225)(H,174,226)(H,175,227)(H,176,245)(H,177,210)(H,178,211)(H,179,212)(H,180,213)(H,181,214)(H,182,215)(H,183,242)(H,184,228)(H,185,229)(H,186,236)(H,187,235)(H,188,241)(H,189,243)(H,190,230)(H,191,240)(H,192,246)(H,193,239)(H,194,237)(H,195,222)(H,196,234)(H,197,231)(H,198,232)(H,199,247)(H,200,238)(H,201,233)(H,202,244)(H,216,217)(H,218,219)(H,220,221)(H,249,250)(H4,158,159,166)(H4,160,161,167)(H4,162,163,168)(H4,164,165,169)/t73-,74-,75-,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101-,102+,103-,104+,105-,106-,118-,119-/m0/s1

Standard InChI Key:  JEBHEQAGJNWHLB-OOUDVJKPSA-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: 3722.25

Molecular Weight (Monoisotopic): 3719.5843

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