ID: ALA4448288

Max Phase: Preclinical

Molecular Formula: C139H231N55O45

Molecular Weight: 3392.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C139H231N55O45/c1-8-65(4)102(127(235)193-103(68(7)203)128(236)183-87(54-98(208)209)115(223)169-66(5)104(212)184-94(62-200)124(232)191-101(64(2)3)130(238)239)192-114(222)83(27-17-49-167-139(157)158)174-110(218)79(23-13-45-163-135(149)150)176-120(228)90(58-196)188-118(226)85(52-70-31-37-73(205)38-32-70)180-111(219)80(24-14-46-164-136(151)152)173-108(216)77(21-11-43-161-133(145)146)171-107(215)76(20-10-42-160-132(143)144)172-109(217)78(22-12-44-162-134(147)148)175-119(227)88(55-99(210)211)181-116(224)86(53-71-33-39-74(206)40-34-71)182-125(233)96-28-18-50-194(96)129(237)95(63-201)190-113(221)82(26-16-48-166-138(155)156)178-121(229)91(59-197)187-117(225)84(51-69-29-35-72(204)36-30-69)179-106(214)75(19-9-41-159-131(141)142)170-97(207)56-168-105(213)89(57-195)185-123(231)92(60-198)186-112(220)81(25-15-47-165-137(153)154)177-122(230)93(61-199)189-126(234)100(140)67(6)202/h29-40,64-68,75-96,100-103,195-206H,8-28,41-63,140H2,1-7H3,(H,168,213)(H,169,223)(H,170,207)(H,171,215)(H,172,217)(H,173,216)(H,174,218)(H,175,227)(H,176,228)(H,177,230)(H,178,229)(H,179,214)(H,180,219)(H,181,224)(H,182,233)(H,183,236)(H,184,212)(H,185,231)(H,186,220)(H,187,225)(H,188,226)(H,189,234)(H,190,221)(H,191,232)(H,192,222)(H,193,235)(H,208,209)(H,210,211)(H,238,239)(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:  HLWCKNAOVDDACF-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: 3392.72

Molecular Weight (Monoisotopic): 3390.7478

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