ID: ALA4553407

Max Phase: Preclinical

Molecular Formula: C139H227N55O41S4

Molecular Weight: 3452.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2

Standard InChI:  InChI=1S/C139H227N55O41S4/c1-8-65(4)102-127(231)193-103(68(7)199)128(232)183-87(54-98(204)205)115(219)169-66(5)104(208)187-95(124(228)191-101(64(2)3)130(234)235)63-239-238-62-94(190-126(230)100(140)67(6)198)123(227)177-81(25-15-47-165-137(153)154)112(216)185-90(58-196)120(224)184-89(57-195)105(209)168-56-97(203)170-75(19-9-41-159-131(141)142)106(210)179-84(51-69-29-35-72(200)36-30-69)117(221)188-93-61-237-236-60-92(121(225)176-79(23-13-45-163-135(149)150)110(214)174-83(114(218)192-102)27-17-49-167-139(157)158)189-118(222)85(52-70-31-37-73(201)38-32-70)180-111(215)80(24-14-46-164-136(151)152)173-108(212)77(21-11-43-161-133(145)146)171-107(211)76(20-10-42-160-132(143)144)172-109(213)78(22-12-44-162-134(147)148)175-119(223)88(55-99(206)207)181-116(220)86(53-71-33-39-74(202)40-34-71)182-125(229)96-28-18-50-194(96)129(233)91(59-197)186-113(217)82(178-122(93)226)26-16-48-166-138(155)156/h29-40,64-68,75-96,100-103,195-202H,8-28,41-63,140H2,1-7H3,(H,168,209)(H,169,219)(H,170,203)(H,171,211)(H,172,213)(H,173,212)(H,174,214)(H,175,223)(H,176,225)(H,177,227)(H,178,226)(H,179,210)(H,180,215)(H,181,220)(H,182,229)(H,183,232)(H,184,224)(H,185,216)(H,186,217)(H,187,208)(H,188,221)(H,189,222)(H,190,230)(H,191,228)(H,192,218)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67+,68+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1

Standard InChI Key:  VRPFKEQKJXVOEF-VLSRZGDXSA-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: 3452.96

Molecular Weight (Monoisotopic): 3450.6251

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. Xu P, Kaas Q, Wu Y, Zhu X, Li X, Harvey PJ, Zhangsun D, Craik DJ, Luo S..  (2020)  Structure and Activity Studies of Disulfide-Deficient Analogues of αO-Conotoxin GeXIVA.,  63  (4): [PMID:31986036] [10.1021/acs.jmedchem.9b01409]

Source

Source(1):

• Scientific Literature