ID: ALA5288174

Max Phase: Preclinical

Molecular Formula: C134H217N49O40S6

Molecular Weight: 3346.91

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3CSSC[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)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)CSSC[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)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C134H217N49O40S6/c1-8-66(5)103-126(219)173-79(45-65(3)4)115(208)167-74(25-13-15-37-135)110(203)165-75(26-14-16-38-136)113(206)178-88-60-225-227-62-90-122(215)164-72(27-17-39-149-130(139)140)106(199)155-54-99(192)162-82(48-94(138)187)107(200)156-55-98(191)161-80(47-70-33-35-71(186)36-34-70)116(209)176-87(108(201)157-56-100(193)163-86(58-185)129(222)223)59-224-229-64-92(180-119(212)84(50-102(196)197)172-120(213)85(57-184)174-118(211)83(49-101(194)195)171-112(205)77(30-20-42-152-133(145)146)166-111(204)76(169-121(88)214)29-19-41-151-132(143)144)128(221)183-44-22-32-93(183)125(218)158-53-96(189)159-68(7)105(198)175-91(124(217)182-104(67(6)9-2)127(220)179-90)63-228-226-61-89(177-109(202)73(28-18-40-150-131(141)142)160-97(190)52-154-95(188)51-137)123(216)170-81(46-69-23-11-10-12-24-69)117(210)168-78(114(207)181-103)31-21-43-153-134(147)148/h10-12,23-24,33-36,65-68,72-93,103-104,184-186H,8-9,13-22,25-32,37-64,135-137H2,1-7H3,(H2,138,187)(H,154,188)(H,155,199)(H,156,200)(H,157,201)(H,158,218)(H,159,189)(H,160,190)(H,161,191)(H,162,192)(H,163,193)(H,164,215)(H,165,203)(H,166,204)(H,167,208)(H,168,210)(H,169,214)(H,170,216)(H,171,205)(H,172,213)(H,173,219)(H,174,211)(H,175,198)(H,176,209)(H,177,202)(H,178,206)(H,179,220)(H,180,212)(H,181,207)(H,182,217)(H,194,195)(H,196,197)(H,222,223)(H4,139,140,149)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)/t66-,67-,68-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-,91-,92-,93-,103-,104-/m0/s1

Standard InChI Key:  JANHCNHLQNQZQS-WZMYVTDBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3346.91

Molecular Weight (Monoisotopic): 3344.4777

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. Tian S, Durek T, Wang CK, Zdenek CN, Fry BG, Craik DJ, de Veer SJ..  (2022)  Engineering the Cyclization Loop of MCoTI-II Generates Targeted Cyclotides that Potently Inhibit Factor XIIa.,  65  (23.0): [PMID:36383928] [10.1021/acs.jmedchem.2c01080]

Source

Source(1):

• Scientific Literature