ID: ALA2337010

Max Phase: Preclinical

Molecular Formula: C142H205N35O35

Molecular Weight: 2962.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)CCCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)O

Standard InChI:  InChI=1S/C142H205N35O35/c1-74(2)58-100(165-131(202)105(164-122(193)94(144)70-178)64-86-66-152-95-28-17-15-26-92(86)95)126(197)157-81(12)120(191)170-107(63-85-42-50-91(185)51-43-85)139(210)177-57-25-33-111(177)135(206)154-68-114(187)156-79(10)121(192)174-117(77(7)8)138(209)172-108(71-179)133(204)167-103(61-83-38-46-89(183)47-39-83)129(200)162-98(31-22-54-150-141(145)146)124(195)160-97(30-19-21-53-149-113(186)35-14-13-20-52-143)123(194)161-99(32-23-55-151-142(147)148)125(196)166-104(62-84-40-48-90(184)49-41-84)130(201)171-109(72-180)134(205)175-116(76(5)6)137(208)159-78(9)118(189)155-69-115(188)176-56-24-34-112(176)136(207)169-102(60-82-36-44-88(182)45-37-82)127(198)158-80(11)119(190)163-101(59-75(3)4)128(199)168-106(132(203)173-110(73-181)140(211)212)65-87-67-153-96-29-18-16-27-93(87)96/h15-18,26-29,36-51,66-67,74-81,94,97-112,116-117,152-153,178-185H,13-14,19-25,30-35,52-65,68-73,143-144H2,1-12H3,(H,149,186)(H,154,206)(H,155,189)(H,156,187)(H,157,197)(H,158,198)(H,159,208)(H,160,195)(H,161,194)(H,162,200)(H,163,190)(H,164,193)(H,165,202)(H,166,196)(H,167,204)(H,168,199)(H,169,207)(H,170,191)(H,171,201)(H,172,209)(H,173,203)(H,174,192)(H,175,205)(H,211,212)(H4,145,146,150)(H4,147,148,151)/t78-,79-,80-,81-,94-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,116-,117-/m0/s1

Standard InChI Key:  FIKIMEKCDPWXON-KHPWIGICSA-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: 2962.41

Molecular Weight (Monoisotopic): 2960.5337

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. Duggineni S, Mitra S, Lamberto I, Han X, Xu Y, An J, Pasquale EB, Huang Z..  (2013)  Design and Synthesis of Potent Bivalent Peptide Agonists Targeting the EphA2 Receptor.,  4  (3): [PMID:24167659] [10.1021/ml3004523]

Source

Source(1):

• Scientific Literature