ID: ALA4577696

Max Phase: Preclinical

Molecular Formula: C139H229N55O41S2

Molecular Weight: 3390.84

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]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)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](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C139H229N55O41S2/c1-10-65(4)102(127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)117(221)170-66(5)104(208)169-68(7)106(210)191-101(64(2)3)130(234)235)192-116(220)85(29-19-51-167-139(157)158)177-112(216)82(26-16-48-164-136(151)152)179-123(227)94-62-236-237-63-95(189-119(223)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)67(6)171-126(230)100(140)69(8)198)124(228)180-84(28-18-50-166-138(155)156)115(219)188-93(61-197)129(233)194-52-20-30-96(194)125(229)184-88(55-73-35-41-76(202)42-36-73)118(222)183-90(57-99(206)207)121(225)178-81(25-15-47-163-135(149)150)111(215)175-79(23-13-45-161-133(145)146)109(213)174-80(24-14-46-162-134(147)148)110(214)176-83(27-17-49-165-137(153)154)113(217)182-87(120(224)190-94)54-72-33-39-75(201)40-34-72/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,208)(H,170,221)(H,171,230)(H,172,203)(H,173,209)(H,174,213)(H,175,215)(H,176,214)(H,177,216)(H,178,225)(H,179,227)(H,180,228)(H,181,212)(H,182,217)(H,183,222)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,223)(H,190,224)(H,191,210)(H,192,220)(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-,69+,70+,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:  JHGVKJZRAQPJTO-JHKJEGEHSA-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: 3390.84

Molecular Weight (Monoisotopic): 3388.6966

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