ID: ALA4872056

Max Phase: Preclinical

Molecular Formula: C118H163Cl2N39O22

Molecular Weight: 2550.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(CCc3c(C)[nH]c4cc(Cl)cc(Cl)c34)nn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCCNC3=O)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C118H163Cl2N39O22/c1-7-61(4)94-113(181)154-89(57-92(161)162)111(179)145-76-29-16-17-38-133-97(165)69-50-70(52-71(51-69)99(167)141-63(6)96(164)148-83(45-60(2)3)106(174)150-84(47-64-23-10-8-11-24-64)107(175)147-80(33-21-42-137-117(129)130)104(172)153-88(56-91(121)160)110(178)152-87(112(180)156-94)55-73-59-159(158-157-73)44-37-74-62(5)140-82-54-72(119)53-75(120)93(74)82)98(166)139-58-90(95(122)163)155-105(173)81(34-22-43-138-118(131)132)144-101(169)78(31-19-40-135-115(125)126)142-100(168)77(30-18-39-134-114(123)124)143-102(170)79(32-20-41-136-116(127)128)146-108(176)86(49-66-35-36-67-27-14-15-28-68(67)46-66)151-109(177)85(149-103(76)171)48-65-25-12-9-13-26-65/h8-15,23-28,35-36,46,50-54,59-61,63,76-81,83-90,94,140H,7,16-22,29-34,37-45,47-49,55-58H2,1-6H3,(H2,121,160)(H2,122,163)(H,133,165)(H,139,166)(H,141,167)(H,142,168)(H,143,170)(H,144,169)(H,145,179)(H,146,176)(H,147,175)(H,148,164)(H,149,171)(H,150,174)(H,151,177)(H,152,178)(H,153,172)(H,154,181)(H,155,173)(H,156,180)(H,161,162)(H4,123,124,134)(H4,125,126,135)(H4,127,128,136)(H4,129,130,137)(H4,131,132,138)/t61-,63-,76?,77+,78+,79+,80+,81+,83-,84+,85+,86+,87+,88-,89+,90+,94+/m1/s1

Standard InChI Key:  NFGKGHDHIHVEDO-ANCQKIQRSA-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: 2550.76

Molecular Weight (Monoisotopic): 2548.2212

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. Buyanova M, Cai S, Cooper J, Rhodes C, Salim H, Sahni A, Upadhyaya P, Yang R, Sarkar A, Li N, Wang QE, Pei D..  (2021)  Discovery of a Bicyclic Peptidyl Pan-Ras Inhibitor.,  64  (17.0): [PMID:34415745] [10.1021/acs.jmedchem.1c01130]

Source

Source(1):

• Scientific Literature