ID: ALA4081816

Max Phase: Preclinical

Molecular Formula: C141H201N33O42S4

Molecular Weight: 3158.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC2=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C141H201N33O42S4/c1-18-68(9)109(168-131(205)107(142)66(5)6)133(207)159-91(51-81-55-143-64-147-81)124(198)163-98-62-218-217-61-97-125(199)150-71(12)115(189)152-86(46-65(3)4)120(194)160-94(58-175)139(213)173-44-26-33-101(173)129(203)155-87(48-78-35-39-82(180)40-36-78)117(191)145-56-103(182)166-108(67(7)8)132(206)158-90(50-80-54-144-85-31-24-23-30-84(80)85)123(197)153-88(49-79-37-41-83(181)42-38-79)122(196)162-96(126(200)151-73(14)138(212)172-43-25-32-100(172)128(202)156-89(47-77-28-21-20-22-29-77)121(195)161-95(59-176)141(215)216)60-219-220-63-99(165-134(208)110(69(10)19-2)169-137(211)113(76(17)179)170-116(190)72(13)148-114(188)70(11)149-119(193)93(53-106(186)187)154-127(98)201)140(214)174-45-27-34-102(174)130(204)157-92(52-105(184)185)118(192)146-57-104(183)167-111(74(15)177)136(210)171-112(75(16)178)135(209)164-97/h20-24,28-31,35-42,54-55,64-76,86-102,107-113,144,175-181H,18-19,25-27,32-34,43-53,56-63,142H2,1-17H3,(H,143,147)(H,145,191)(H,146,192)(H,148,188)(H,149,193)(H,150,199)(H,151,200)(H,152,189)(H,153,197)(H,154,201)(H,155,203)(H,156,202)(H,157,204)(H,158,206)(H,159,207)(H,160,194)(H,161,195)(H,162,196)(H,163,198)(H,164,209)(H,165,208)(H,166,182)(H,167,183)(H,168,205)(H,169,211)(H,170,190)(H,171,210)(H,184,185)(H,186,187)(H,215,216)/t68-,69-,70-,71-,72-,73-,74+,75+,76+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,107-,108-,109-,110-,111-,112-,113-/m0/s1

Standard InChI Key:  CBHSDJCVCHIOEA-JLYYCMRTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3158.62

Molecular Weight (Monoisotopic): 3156.3490

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. Bansal PS, Smout MJ, Wilson D, Cobos Caceres C, Dastpeyman M, Sotillo J, Seifert J, Brindley PJ, Loukas A, Daly NL..  (2017)  Development of a Potent Wound Healing Agent Based on the Liver Fluke Granulin Structural Fold.,  60  (10): [PMID:28425707] [10.1021/acs.jmedchem.7b00047]

Source

Source(1):

• Scientific Literature