ID: ALA4798523

Max Phase: Preclinical

Molecular Formula: C151H187F3N57O97P15

Molecular Weight: 4874.06

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4c(C(F)(F)F)nc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C151H187F3N57O97P15/c1-51-22-197(145(228)191-120(51)213)88-8-58(76(283-88)32-269-317(251,252)303-66-16-96(206-46-167-105-114(206)176-139(158)185-129(105)222)291-83(66)39-276-316(249,250)301-64-14-94(287-73(64)29-265-309(234,235)236)204-44-165-103-112(204)174-137(156)183-127(103)220)295-312(241,242)268-31-75-61(11-91(282-75)200-25-54(4)123(216)194-148(200)231)298-314(245,246)274-37-81-69(19-99(289-81)209-49-170-108-117(209)179-142(161)188-132(108)225)306-320(257,258)278-41-85-68(18-98(293-85)208-48-169-107-116(208)178-141(160)187-131(107)224)305-319(255,256)271-34-78-63(13-93(285-78)202-27-56(6)125(218)196-150(202)233)300-322(261,262)279-42-86-71(21-101(294-86)211-119-110(134(227)190-144(163)181-119)172-135(211)151(152,153)154)308-323(263,264)272-35-79-62(12-92(286-79)201-26-55(5)124(217)195-149(201)232)299-315(247,248)275-38-82-70(20-100(290-82)210-50-171-109-118(210)180-143(162)189-133(109)226)307-321(259,260)277-40-84-67(17-97(292-84)207-47-168-106-115(207)177-140(159)186-130(106)223)304-318(253,254)270-33-77-59(9-89(284-77)198-23-52(2)121(214)192-146(198)229)296-311(239,240)267-30-74-60(10-90(281-74)199-24-53(3)122(215)193-147(199)230)297-313(243,244)273-36-80-65(15-95(288-80)205-45-166-104-113(205)175-138(157)184-128(104)221)302-310(237,238)266-28-72-57(212)7-87(280-72)203-43-164-102-111(203)173-136(155)182-126(102)219/h22-27,43-50,57-101,212H,7-21,28-42H2,1-6H3,(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,191,213,228)(H,192,214,229)(H,193,215,230)(H,194,216,231)(H,195,217,232)(H,196,218,233)(H2,234,235,236)(H3,155,173,182,219)(H3,156,174,183,220)(H3,157,175,184,221)(H3,158,176,185,222)(H3,159,177,186,223)(H3,160,178,187,224)(H3,161,179,188,225)(H3,162,180,189,226)(H3,163,181,190,227)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+/m0/s1

Standard InChI Key:  FFUFBLZQBOKEQC-PRIBQBGYSA-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: 4874.06

Molecular Weight (Monoisotopic): 4871.7469

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. Bao HL,Ishizuka T,Yamashita A,Furukoji E,Asada Y,Xu Y.  (2021)  Improving Thermodynamic Stability and Anticoagulant Activity of a Thrombin Binding Aptamer by Incorporation of 8-trifluoromethyl-2'-deoxyguanosine.,  64  (1.0): [PMID:33289557] [10.1021/acs.jmedchem.0c01711]

Source

Source(1):

• Scientific Literature