ID: ALA1904549

Max Phase: Preclinical

Molecular Formula: C138H229N43O38S

Molecular Weight: 3130.68

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C138H229N43O38S/c1-67(2)49-87(160-103(192)60-153-112(195)74(15)157-120(203)88(50-68(3)4)167-116(199)83(39-30-45-150-137(145)146)162-123(206)91(54-80-57-149-66-156-80)171-135(218)110(77(18)187)180-131(214)105(143)70(7)8)121(204)168-89(51-69(5)6)122(205)175-96(64-184)128(211)164-84(40-31-46-151-138(147)148)118(201)173-94(62-182)114(197)154-58-101(190)152-59-102(191)159-85(42-48-220-19)119(202)177-107(72(11)12)133(216)165-82(38-27-29-44-140)117(200)174-97(65-185)129(212)170-92(55-99(141)188)124(207)169-90(53-79-35-24-21-25-36-79)125(208)178-108(73(13)14)136(219)181-47-32-41-98(181)130(213)179-109(76(17)186)134(217)172-93(56-100(142)189)126(209)176-106(71(9)10)132(215)155-61-104(193)161-95(63-183)127(210)163-81(37-26-28-43-139)115(198)158-75(16)113(196)166-86(111(144)194)52-78-33-22-20-23-34-78/h20-25,33-36,57,66-77,81-98,105-110,182-187H,26-32,37-56,58-65,139-140,143H2,1-19H3,(H2,141,188)(H2,142,189)(H2,144,194)(H,149,156)(H,152,190)(H,153,195)(H,154,197)(H,155,215)(H,157,203)(H,158,198)(H,159,191)(H,160,192)(H,161,193)(H,162,206)(H,163,210)(H,164,211)(H,165,216)(H,166,196)(H,167,199)(H,168,204)(H,169,207)(H,170,212)(H,171,218)(H,172,217)(H,173,201)(H,174,200)(H,175,205)(H,176,209)(H,177,202)(H,178,208)(H,179,213)(H,180,214)(H4,145,146,150)(H4,147,148,151)/t74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,105-,106-,107-,108-,109-,110-/m0/s1

Standard InChI Key:  SPYJAWLVDJMQBS-QDUZULINSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3130.68

Molecular Weight (Monoisotopic): 3128.7029

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. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays