ID: ALA5085021

Max Phase: Preclinical

Molecular Formula: C161H249N45O39S6

Molecular Weight: 3631.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2

Standard InChI:  InChI=1S/C161H249N45O39S6/c1-83(2)64-110-149(235)205-130(87(9)10)158(244)204-123-82-251-250-81-122-155(241)197-116(72-129(215)216)148(234)198-117(76-207)150(236)189-108(52-55-128(213)214)142(228)185-104(43-29-61-174-160(170)171)136(222)183-103(42-23-28-60-166)140(226)200-121(156(242)202-120(153(239)188-106(51-54-127(211)212)133(219)178-75-126(210)180-110)79-248-246-77-118(199-132(218)96(167)68-90-46-48-93(208)49-47-90)151(237)190-107(50-53-125(168)209)141(227)184-102(41-22-27-59-165)138(224)195-114(69-89-32-13-12-14-33-89)146(232)194-111(65-84(3)4)143(229)179-88(11)159(245)206-63-31-45-124(206)157(243)203-122)80-249-247-78-119(201-147(233)115(71-92-74-177-98-37-18-16-35-95(92)98)196-145(231)113(67-86(7)8)193-139(225)105(187-154(123)240)44-30-62-175-161(172)173)152(238)186-100(39-20-25-57-163)135(221)181-99(38-19-24-56-162)134(220)182-101(40-21-26-58-164)137(223)192-112(66-85(5)6)144(230)191-109(131(169)217)70-91-73-176-97-36-17-15-34-94(91)97/h12-18,32-37,46-49,73-74,83-88,96,99-124,130,176-177,207-208H,19-31,38-45,50-72,75-82,162-167H2,1-11H3,(H2,168,209)(H2,169,217)(H,178,219)(H,179,229)(H,180,210)(H,181,221)(H,182,220)(H,183,222)(H,184,227)(H,185,228)(H,186,238)(H,187,240)(H,188,239)(H,189,236)(H,190,237)(H,191,230)(H,192,223)(H,193,225)(H,194,232)(H,195,224)(H,196,231)(H,197,241)(H,198,234)(H,199,218)(H,200,226)(H,201,233)(H,202,242)(H,203,243)(H,204,244)(H,205,235)(H,211,212)(H,213,214)(H,215,216)(H4,170,171,174)(H4,172,173,175)/t88-,96-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,130-/m0/s1

Standard InChI Key:  XEQFZSRNLOMEGR-ACEGBTHOSA-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: 3631.44

Molecular Weight (Monoisotopic): 3628.7209

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. Adams GL, Pall PS, Grauer SM, Zhou X, Ballard JE, Vavrek M, Kraus RL, Morissette P, Li N, Colarusso S, Bianchi E, Palani A, Klein R, John CT, Wang D, Tudor M, Nolting AF, Biba M, Nowak T, Makarov AA, Reibarkh M, Buevich AV, Zhong W, Regalado EL, Wang X, Gao Q, Shahripour A, Zhu Y, de Simone D, Frattarelli T, Pasquini NM, Magotti P, Iaccarino R, Li Y, Solly K, Lee KJ, Wang W, Chen F, Zeng H, Wang J, Regan H, Amin RP, Regan CP, Burgey CS, Henze DA, Sun C, Tellers DM..  (2022)  Development of ProTx-II Analogues as Highly Selective Peptide Blockers of Na_v1.7 for the Treatment of Pain.,  65  (1.0): [PMID:34931831] [10.1021/acs.jmedchem.1c01570]

Source

Source(1):

• Scientific Literature