ID: ALA4449980

Max Phase: Preclinical

Molecular Formula: C147H225N51O47S6

Molecular Weight: 3651.13

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)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](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/C147H225N51O47S6/c1-6-70(3)115-140(241)187-88(48-75-54-165-78-25-12-11-24-77(75)78)130(231)181-80(26-13-15-39-148)122(223)179-81(27-14-16-40-149)125(226)192-97-65-247-249-67-99-136(237)178-79(28-17-41-161-144(153)154)118(219)167-57-109(209)175-89(49-104(152)204)119(220)168-58-108(208)174-86(47-74-33-35-76(202)36-34-74)128(229)191-96(121(222)170-60-110(210)176-93(61-199)120(221)169-59-111(211)177-94(62-200)133(234)188-92(143(244)245)52-114(216)217)64-246-251-69-101(195-132(233)91(51-113(214)215)186-134(235)95(63-201)189-131(232)90(50-112(212)213)185-124(225)83(30-19-43-163-146(157)158)180-123(224)82(183-135(97)236)29-18-42-162-145(155)156)142(243)198-45-21-32-102(198)139(240)171-56-106(206)172-72(5)117(218)190-100(138(239)197-116(71(4)7-2)141(242)194-99)68-250-248-66-98(193-126(227)85(37-38-103(151)203)173-107(207)55-166-105(205)53-150)137(238)184-87(46-73-22-9-8-10-23-73)129(230)182-84(127(228)196-115)31-20-44-164-147(159)160/h8-12,22-25,33-36,54,70-72,79-102,115-116,165,199-202H,6-7,13-21,26-32,37-53,55-69,148-150H2,1-5H3,(H2,151,203)(H2,152,204)(H,166,205)(H,167,219)(H,168,220)(H,169,221)(H,170,222)(H,171,240)(H,172,206)(H,173,207)(H,174,208)(H,175,209)(H,176,210)(H,177,211)(H,178,237)(H,179,223)(H,180,224)(H,181,231)(H,182,230)(H,183,236)(H,184,238)(H,185,225)(H,186,235)(H,187,241)(H,188,234)(H,189,232)(H,190,218)(H,191,229)(H,192,226)(H,193,227)(H,194,242)(H,195,233)(H,196,228)(H,197,239)(H,212,213)(H,214,215)(H,216,217)(H,244,245)(H4,153,154,161)(H4,155,156,162)(H4,157,158,163)(H4,159,160,164)/t70-,71-,72-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98+,99-,100+,101-,102-,115-,116-/m0/s1

Standard InChI Key:  OPNKQHQUGQXDBT-DDFJWNRVSA-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: 3651.13

Molecular Weight (Monoisotopic): 3648.5108

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